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1) 2022/08/03 13:05:00 | PROD-WS-121 | rq_4789305 | 12/01/2025 11:36:55 | 9 | JCA-DEFAULT

[Link]/Langmuir Article

1 Unveiling the Potential of Zr2N, Hf2N, and ZrHfN as Anode Materials

2 for Magnesium-Ion Batteries: A DFT Approach

3 Md. Tanjir Ahammed Rimon, Obaidullah, Bivas Kumar Dash, Tanvir Ahmed, Afiya Akter Piya,
4 and Siraj Ud Daula Shamim*

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5 ABSTRACT: The development of efficient anode materials is crucial for improving the
6 performance of ion storage batteries. MXenes have recently gained significant attention as
7 promising electrode materials for various energy storage applications. In this study, the potential
8 of Zr2N, Hf2N, and ZrHfN nanosheets as anodes for magnesium-ion batteries (MIBs) was
9 systematically investigated. The adsorption behavior of magnesium atoms was analyzed, and the
10 most favorable adsorption energies were found to be −2.489, −2.442, and −2.138 eV for Zr2N,
11 Hf2N, and ZrHfN, respectively. During the adsorption process, a substantial amount of charge is
12 transferred from the Mg atom to the nanosheets, which significantly influences their electronic
13 properties. Electronic structure analysis reveals that all three MXenes exhibit metallic behavior, as
14 predicted by band structure calculations. The Mg diffusion barriers between adjacent adsorption
15 sites were calculated to be 0.549, 0.119, and 0.065 eV for Zr2N, Hf2N, and ZrHfN, respectively,
16 suggesting high charging rates. The average OCVs are 0.55, 0.55, and 0.53 V for Zr2N, Hf2N, and
17 ZrHfN nanosheets, respectively. Furthermore, the theoretical capacities were determined to be
18 861.8, 468, and 606.6 mAhg−1, highlighting the potential of these MXenes as high-capacity
19 anodes. Among them, Zr2N and ZrHfN exhibit the high anodic properties, with the high specific capacity and favorable open-circuit
20 voltage. These findings demonstrate that Zr2N and ZrHfN hold significant promise as anode materials for Mg-ion batteries.

21

22
■ INTRODUCTION
The amount of fossil fuels is not sufficient for the demanding
guaranteeing its safety, and compared to lithium, magnesium
has greater oxidative stability. As such, magnesium metal is
46
47

uses in people’s daily lives, which has led researchers to appropriate for the widespread usage of rechargeable 48
23
develop new and alternative sustainable energy storage magnesium-ion batteries (MIBs) since it may be used directly 49
24
systems. Rechargeable batteries, also known as ion storage as the anode of MIBs.9,10 Following the discovery of graphene 50
25
batteries, are one such system. The ideal battery would have a in 2004,11 due to its superior physical and chemical 51
26
long lifespan, low weight, small size, high-energy density, characteristics, large surface area, and free dangling bonds, 52
27
safety, compatibility with the environment, affordability, and 2D materials have been the subject of extensive research.4,12,13 53
28
broad consumer availability. However, most current ion Because of their great mobility and high energy density, 2D 54
29
storage batteries fail to meet all of these characteristics materials are considered promising for energy storage systems 55
30
simultaneously.1 Li-ion batteries (LIBs) are, without a doubt, due to their huge surface-to-volume ratio and inner surface 56
31
the most widely used energy storage technology for electric areas.14 Because of its exceptional qualities, such as its 57
32
cars, a variety of electronic products, and grid storage ultrawide interlayer spacing, exceptional electrical conductivity, 58
33
large surface area, excellent safety performance, and high 59
34 applications. However, due to the toxicity,2 rising costs, safety
capacity, MXene has attracted a lot of research interest as a 60
35 concerns, and inadequate lithium storage capacity of LIBs,
possible storage material.15−18 An atom from the MAX phase 61
36 there is an urgent need to find alternative batteries.3
In order to address these kinds of problems, scientists might be selectively etched with hydrofluoric acid at room 62
37
discovered cost-effective, readily available elements, including temperature to create transition metal carbides or nitrides 63
38
39 calcium, magnesium, zinc, and aluminum, that are thought to
40 create extremely effective storage systems.4−6 Among these Received: August 5, 2025
41 materials, magnesium has a high specific capacity,7 volume- Revised: November 19, 2025
42 specific capacity, minimal ionic radius,8 minimal redox Accepted: November 25, 2025
43 potential, and abundant resources (about 104 times more
44 than lithium). Furthermore, magnesium metal prevents
45 dendrites from forming during the electrochemical deposition,

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64 known as ″MXene″.19−21 MXene comes from MAX phase performance of two-dimensional transition metal MXenes 124
65 (Mn+1AXn), where M stands for the early transition metal, ″A″ Ti2ZrC2O2 and Zr2TiC2O2 for Na-ion batteries.60 Moreover, 125
66 is for the elements of the IIIA and IVA groups, and the ″X″ previously, Dmitry A. Olosov et al. investigated Ti2C as an 126
67 phase is C or N.22 Experimentally, Ti2C, Ta4C3, Ti3C2, Ti3CN, anode material for MIBs34 and Zhang et al. studied bitransition 127
68 (V0.5Cr0.5)3C2, (Ti0.5Nb0.5)2C, V2C, and Nb2C have been metal carbide V1/2Mn1/2C as an anode material for Li-ion 128
69 synthesized so far.19 The Ti2C MXene is a common anode batteries.35 Initially, the Hf2N, Zr2N, and ZrHfN nanosheets 129
70 material used in ion storage devices,23,24 where Er et al.19 were optimized, which are presented in Figure 1. In Zr2N and 130 f1
71 discovered the potential of Ti3C2 as a high-performance
72 electrode material for Li-ion batteries. However, the current
73 MXene-based electrode materials exhibit limitations in both
74 capacity and stability, which constrain their practical
75 application. Recent studies suggest that incorporating alter-
76 native transition metals such as Sc, Zr, Hf, and Mo into the
77 MXene structure may offer promising pathways to overcome
78 these shortcomings.25−27 In contrast to their carbide
79 equivalents, which are often unstable, nitride MXenes exhibit
80 more stability when they are functionalized.28 Additionally,
81 nitride-based MXene materials are more metallic than carbides Figure 1. Optimized structures of (a) Zr2N, (b) Hf2N, and (c)
82 when N adds an electron to the crystalline structure.29 ZrHfN.
83 Therefore, a breakthrough in the synthesis of nitride-based
84 MXenes is still required. Consequently, a thorough inves-
85 tigation of nitride-based MXenes is required.
86 This study explores M2N MXene nanosheets (M = Hf, Zr) Zr2N, the bond lengths of Hf−N and Zr−N are 2.204 and 131
87 with an M−N−M structure, forming Zr2N, Hf2N, and ZrHfN. 2.206 Å, respectively. The bond lengths of ZrHfN are 2.192 Å 132
88 Density functional theory (DFT) was used to investigate Mg for Hf−N and 2.218 Å for Zr−N.36 These variations in bond 133
89 adsorption and interaction. Electronic properties were analyzed lengths arise due to the different chemical composition of the 134
90 through band structure, density of states (DOS), and charge atoms. Phonon stability means the materials can resist changes 135
91 transfer analysis. Finally, diffusion barrier, specific capacity in structure when ions move in and out, which is essential for 136
92 (SC), and open-circuit voltage (OCV) were calculated to long battery life and safe operation.35 In this study, we also 137
93 evaluate their potential as anode materials. calculated the phonon dispersion spectra of our proposed 138

94

95
■ COMPUTATIONAL DETAILS
All computational analyses were conducted using the BIOVIA
nanosheets (Zr2N, Hf2N, and ZrHfN) to understand their
stability and atomic vibrations. These factors are important
because they affect how well these materials work and last as
139
140
141

96 Materials Studio simulation package, employing density electrodes in MIBs. The phonon spectra of Zr2N, Hf2N, and 142

97 functional theory (DFT) via the DMol3 module, which utilizes ZrHfN show no imaginary frequencies across the high- 143

98 a plane-wave pseudopotential methodology.30 The Generalized symmetry points of the Brillouin zone, except for a very 144

99 Gradient Approximation (GGA) within the Perdew−Burke− small imaginary mode at the M point in Zr2N (Figure 2). In 145 f2

100 Ernzerhof (PBE) formulation was applied to model electron fact, this small imaginary mode sometimes entirely disappears 146

101 exchange-correlation interactions.31 The van der Waals due to its high sensitivity to calculation parameters. This 147

102 interactions were considered using the long-range dispersion negative frequency is mainly caused by vibrations that move 148

103 correction method developed by Tkatchenko and Scheffler atoms out of the plane of the material. Thus, all our proposed 149

104 (TS).32 To incorporate relativistic effects in the core region, monolayers are dynamically stable. Moreover, the midfre- 150

105 the DFT semicore pseudopotentials (DSPP) approach was quency phonon modes (∼4−8 THz) are well separated from 151

106 employed. For the basis set, the Double-Numeric with high-frequency optical branches (∼16−18 THz), suggesting 152

107 Polarization functions (DNP) basis set (Version 4.4) was good thermal stability and phonon scattering properties, which 153

108 selected. Additionally, a global orbital cutoff distance of 5.6 Å can suppress heat accumulation during fast charging cycles.19 154

109 was defined to maintain a high level of precision throughout Density of States (DOS) calculations are essential for 155

110 the simulations.33 A 4 × 4 × 1 k-point mesh was used to understanding the electronic structure of MXenes, particularly 156

111 optimize the geometry. To prevent interaction between their electronic conductivity and charge storage capability as 157

112 neighboring layers, periodic boundary conditions were applied, Mg-ion battery electrode materials. By analyzing the DOS of 158

113 along with a 20 Å vacuum distance in the z-direction. Zr2N, Hf2N, and ZrHfN nanosheets, we can determine their 159
electronic conductivity and ion interaction behavior. We also 160

114

115
■ RESULTS AND DISCUSSION
Geometric Structures. In this study, M2N MXene
considered total density of states (TDOS) and partial density
of states (PDOS) along with up spin and down spin. At certain
energy levels, a high density of states (DOS) indicates a large
161
162
163
116 nanosheets were chosen to evaluate their potential as anode number of available states for electron occupation. Conversely, 164
117 materials for MIBs. These nanosheets have a simple structure, a zero DOS signifies the absence of available states for 165
118 with a nitrogen layer sandwiched between two layers of metal electrons to occupy.37 Figure 2 shows the density of states 166
119 atoms (Zr, Hf, or both), which forms M−N−M structure. A 3 (DOS) spectra for the three nanosheets. All three graphs 167
120 × 3 × 1 supercell of Hf2N nanosheet includes 18 Hf atoms and display a prominent peak at the Fermi level (EF), confirming 168
121 9 N atoms, where Hf atoms can be replaced by Zr or a mix of their intrinsic metallic nature. In Zr2N and Hf2N, the transition 169
122 Hf and Zr to form Zr2N and janus ZrHfN. A study conducted metal atoms (Zr and Hf, respectively) dominate the 170
123 by Wenshu et al. demonstrated the promising anodic contribution. For ZrHfN, both Zr and Hf atoms contribute 171

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Figure 2. Phonon dispersion spectra and PDOS of (a) Zr2N, (b)Hf2N, and (c) ZrHfN.

172 almost equally to the DOS at the Fermi level, supporting its
173 metallic behavior and potential for high conductivity.
174 Mg Adsorption on Zr2N. Adsorption energy plays a
175 crucial role in understanding the molecular interactions within
176 a system. It refers to the energy required for an ion to adhere
177 to the surface of an electrode material, which directly
178 influences the stability, reversibility, and overall energy storage
179 capacity. In this study, we have adsorbed a single Mg atom on
180 different adsorption sites to find the most favorable adsorption
181 position. The analyzed sites include S1 (on top of the Zr
182 atom), S2 (on top of the N atom), and S3 (at the center of the
f3 183 hexagon in the Zr2N nanosheet), as shown in Figure 3.
t1 184 According to Table 1, the preferable adsorption site for the Mg
185 adatom is S3 for the Zr2N nanosheet, as it has the highest
186 negative adsorption energy (−2.489 eV). Initially, a single Mg
187 atom is adsorbed at the S3 site of the Zr2N nanosheet,
188 assuming a favorable interaction with the surrounding nitrogen
189 (N) and zirconium (Zr) atoms. However, the Mg atom shifts
190 directly to the S1 position after geometric optimization. This
191 shift attributes that the local atomic interactions and bonding
192 interactions for energy minimization favor this new position
193 during structural relaxation, hence enhancing stability.
194 At first, the S3 site might seem favorable based on static
195 adsorption energy calculations, but the system naturally shifts
196 toward a more stable, lower-energy state. The true ground-
197 state configuration can differ once atomic forces are considered
198 and the system is allowed to relax fully. This is consistent with Figure 3. Single Mg atom adsorption on various adsorption sites on
199 the findings in Mg-Zr systems, demonstrating that interface the Hf2N, Zr2N, and ZrHfN.
200 stability is enhanced through optimal atomic arrangements.38
201 The Mg adatom likely experiences stronger electrostatic
202 attraction or orbital overlap with the Zr atom (S1) compared achieve a lower total energy and a more stable configuration. 204
203 to the S3 site, causing it to migrate during optimization to DFT calculations reveal that such shifts are common in metal- 205

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Table 1. Adsorption Energy, Distance, and Charge Transfer In the CDD maps, the electron depletion region is shown in 250
in Different Adsorption Sites for Different Nanosheets purple, while electron accumulation is indicated in red. As 251
presented in Table 1, a significant charge transfer of 0.393 e 252
structures adsorption site Eads (eV) d (Å) Q (e)
occurs when Mg is adsorbed at the S1 site, which is also 253
Mg-Zr2N S1 −2.485 3.009 0.393 confirmed by CDD illustration in Figure 4. This positive 254 f4
S2 −2.448 3.020 0.408
charge transfer value suggests that electrons are donated by the 255
S3 −2.489 3.009 0.391
Mg atom to the Zr2N nanosheet. 256
Mg-Hf2N H1 −2.359 3.006 0.682
H2 −2.442 2.971 0.725
H3 −2.429 2.981 0.723
Mg-ZrHfN F1 −2.116 3.007 0.408
F2 −2.117 3.024 0.409
F3 −2.085 2.978 0.617
F4 −2.138 3.009 0.413

206 ion/surface interactions, where the energetics of bonding Figure 4. Charge density difference maps for single Mg adsorption on
207 dictate the final atomic arrangements.39 (a) Zr2N, (b) Hf2N, and (c) ZrHfN.
208 Thus, it can be assumed that the most preferable adsorption
209 site for the Zr2N nanosheet is S1. The distance between the Initially, Mg atoms preferentially adsorb onto S1 sites of 257

210 surface atom and the adatom of the nanosheet mainly Zr2N as these positions exhibit the highest adsorption affinity. 258

211 influences the adsorption energy.40 The following formula is Mg atoms are positioned symmetrically on both sides of the 259

212 used to determine the energy of adsorption per Mg adatom to nanosheet to minimize electrostatic repulsion, especially when 260

213 determine the strength of adsorption of MXenes,41 the number of adsorbed atoms exceeds 10. As the Mg 261
concentration increases beyond 15 atoms on the upper surface 262
E Mg MXene E MXene xE Mg and 30 atoms on both sides, the adatoms begin to arrange 263
x
Eads = themselves in ordered linear patterns. These findings are nearly 264
214 x (1)
similar to the previous findings by Ahmed et al., where a 265
215 Here, EMgxMXene denotes the total energy of the compound with
d

maximum of 36 Mg atoms were adsorbed without significant 266

216 x no. of Mg atoms, EMXene represents the total energy of deformation.36 Structural optimization studies, illustrated in 267
217 MXene, EMg represents the energy per Mg atom in a bulk Figure 5, reveal that up to 30 Mg atoms can be accommodated 268 f5
218 magnesium cluster, and x indicates the total number of Mg
219 atoms adsorbed on MXene. So, the adsorption energy in the
220 most preferred sites (S1) was observed to be −2.485 eV for the
221 Zr2N nanosheet. At this optimized configuration, the distance
222 between the Zr atom and the Mg adatom was found to be
223 3.009 Å. According to Hsu et al., the 2D orthorhombic
224 diboron dinitride monolayer (o-B 2 N 2 ML) exhibits an
225 adsorption energy of −0.953 eV for Mg adsorption at the H1
226 site.42 Papadopoulou et al. reported a more favorable
227 adsorption energy of −1.75 eV at the most stable site.43
228 Compared to their findings, our nanosheet exhibits a more
229 negative (stronger) adsorption energy. A more negative
230 adsorption energy for Mg suggests a higher storage capacity.
231 In our study, all adsorption sites show negative energies, which
232 indicate that the processes are exothermic with strong
233 attractive interactions between the Mg atom and the Zr2N
234 monolayer. Furthermore, to better understand the bonding
235 between the adsorbed atom and the Zr2N monolayer, we
236 analyzed the charge transfer using Mulliken charge analysis.
237 Charge transfer analysis highlights the superior adsorption Figure 5. Absorption of different numbers of Mg atoms on (a−c)
238 behavior when the Mg adatom is placed above transition metal Zr2N, (d−f) Hf2N, and (g−i) ZrHfN.
239 atoms (e.g., Zr). According to Sahin et. al, Mg adatoms exhibit
240 a preference for hollow sites above transition metals, which is on both sides of the nanosheets without inducing significant 269
241 linked to the optimal charge transfer and reduced energy structural distortions. This stability is crucial, as Mg atoms are 270
242 states.65 To visualize the spatial distribution of charge transfer continuously attached and detached from the nanosheets 271
243 upon adsorption, we calculated the charge density difference during the charging and discharging cycles of a battery. 272
244 (CDD) using following formula.44 The iso-surface value was Therefore, maintaining structural integrity under varying Mg 273
245 set at 0.01 e/Å.3 concentrations is essential for ensuring the long-term efficiency 274

= and performance of these materials in ion storage applications. 275

246 AB A B (2)
The adsorption energies were analyzed by gradually increasing 276
247 where ρAB is the total charge (or electron) density of the whole the number of Mg atoms on the nanosheet. The adsorption 277
248 system and ρA and ρB represent the electronic charge energies are decreasing with the rise in ion concentration. This 278
249 distributions of nitride MXenes and Mg atoms, respectively. reduction occurs due to the electrostatic repulsion between the 279

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Figure 6. Density of state (DOS) of (a) Hf2N, (b) Zr2N, and (c) ZrHfN. The Fermi level was denoted by a dotted line at zero energy.

280 additional Mg ions adsorbed on the surface, which disrupts the negative adsorption energy (−2.442 eV). While the H2 site 319
281 stability of the system. The repulsive interactions also influence may appear as favorable based on static adsorption energy 320
282 the preferred adsorption sites, causing the Mg atoms to calculations, where the system tends to settle in a lower-energy 321
283 rearrange in a more disordered manner. Initially, when a single state, the Mg adatom is likely attracted more strongly to the Hf 322
284 Mg atom was adsorbed, the calculated adsorption energy was atom due to electrostatic interactions. After optimization, the 323
285 −2.489 eV. However, as the nanosheet reached its maximum Mg atom shifts above an Hf atom (similar to Zr2N). This shift 324
286 magnesium adsorption capacity, these values decreased results from local atomic interactions and energy minimization 325
287 significantly to −1.154 eV. This study is consistent with the during relaxation, indicating that the H3 site is the most stable 326
288 previous study for Ca, where the adsorption energy −1.31 eV and preferred adsorption site for the Hf 2 N nanosheet.39 327
289 was reduced to −0.53 eV after adding 36 Ca atoms on the However, at this point, the adsorption energy was determined 328
290 Zr2N nanosheet.36 Similarly, the charge transfer decreases from to be −2.429 eV, and the distance from the Hf atom of Hf2N 329
291 0.393 to 0.037 e when 14 Mg atoms are adsorbed on the to the Mg adatom was 2.981 Å. In contrast, for the ZrHfN 330
292 surface. However, with the adsorption of 18 Mg atoms, the nanosheet, the most favorable adsorption site is F4, where the 331
293 charge transfer becomes negative, and as the number increases maximum adsorption energy is observed, and notably, no 332
294 to 30 atoms, it reaches −0.007 e. This negative charge transfer positional shift of the Mg atom occurs after optimization. 333
295 indicates the formation of clusters; however, no significant Furthermore, the negative adsorption energies indicate that the 334
296 structural deformation was observed even when the maximum process is exothermic. Such strong adsorption energies suggest 335
297 number of Mg atoms was adsorbed. a strong interaction between the Mg atoms and the 336
298 To investigate the electronic properties of the Zr2N nanosheets. At the F4 site, the adsorption energy was found 337
299 nanosheet, spin-polarized partial density of states (PDOS) to be −2.138 eV, with a corresponding Hf−Mg distance of 338
f6 300 was analyzed, as shown in Figure 6. As the concentration of Mg 3.009 Å for the ZrHfN nanosheet. According to Gong et al., 339
301 atoms on the Zr2N surface increases, noticeable peaks begin to the adsorption energy for a Mg ion on Mn2NO2 was slightly 340
302 appear at the Fermi level, and as more Mg atoms are added, over −2 eV, which aligns well with our findings.45 Sufyan et al. 341
303 their intensity grows. This suggests that the nanosheet reported the highest adsorption energy of −0.62 eV for V4C3 342
304 becomes more conductive, allowing electrons to flow more and −1.99 eV for V4C3O2 during single Mg atom adsorption, 343
305 easily. This enhanced conductivity which is essential for fast which are lower than the values predicted in our study.46 344
306 charging and discharging processes, makes Zr2N a strong However, the Zr2N nanosheet demonstrated the highest 345
307 candidate as an electrode in MIBs. adsorption energy as compared to Hf2N and ZrHfN, indicating 346
308 Mg Adsorption on Hf2N and ZrHfN. Similar to Zr2N, stronger interactions with Mg atoms. Charge transfer is pivotal 347
309 various adsorption sites for the Mg adatom on Hf2N and in stabilizing adsorption, as electron donation and back- 348
310 ZrHfN MXenes were investigated, as illustrated in Figure 3. donation processes significantly affect binding strength. The 349
311 For Hf2N, the considered adsorption sites included over N strong interaction at specific sites indicates that Mg atoms 350
312 (H1), at the center of the hexagon (H2), and over Hf (H3). In preferentially bond with transition metal atoms rather than 351
313 the case of ZrHfN, four potential sites were examined, which with nearby nitrogen, thereby enhancing the overall stability of 352
314 are over Zr (F1), over N (F2), at the center of the hexagon the system. The charge transfer analysis across all adsorption 353
315 (F3), and over Hf (F4). These sites were analyzed to determine sites clearly shows that a significant amount of charge is 354
316 the most energetically favorable position for Mg adsorption on transferred from the Mg atom to the nanosheets, as 355
317 each nanosheet. According to Table 1, the most favorable summarized in Table 1. In particular, a notable charge transfer 356
318 adsorption site for Hf2N was the H2 site, with the most of 0.723 e occurs at the H3 site of the Hf2N monolayer. For 357

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Figure 7. Diffusion of Mg atom through different paths on the (a) Zr2N, (b) Hf2N, (c) ZrHfN (Hf site), and (d) ZrHfN (Hf site) nanosheets.

358 ZrHfN, the most favorable site exhibits an even higher charge DOS at the Fermi level. After Mg adsorption, additional states 399
359 transfer compared to the most favorable sites of both Zr2N and appear at the Fermi level, making the proposed nanosheets 400
360 Hf2N. This observation is further supported by the charge even more conductive. According to the increased DOS, Mg 401
361 density difference map shown in Figure 4. atoms intercalate and form Mg cations by donating electrons 402
362 As with the Zr2N nanosheet, the adsorption energies were to the nanosheets. This electron donation enhances the Mg- 403
363 also analyzed by gradually increasing the number of Mg atoms ion storage capacity, which is crucial for improving both 404
364 on these nanosheets (Hf2N and ZrHfN). In this case, the Mg battery performance and conductivity. The increase in DOS 405
365 atoms were added to the most favorable sites, which are H3 for implies that more Mg atoms can be efficiently stored, and the 406
366 Hf2N and F4 for ZrHfN. To minimize ion−ion repulsion, we higher concentration of magnesium further supports improved 407
367 arranged Mg atoms on both sides of the nanosheets. Similar to battery performance. These results highlight the strong 408
368 Zr2N, with the Mg concentration increasing beyond 15 atoms potential of these MXene materials for ion storage applications. 409
369 on the upper surface and 30 atoms on both sides, the adatoms Diffusion Barrier. The diffusion barrier refers to the energy 410
370 begin to arrange themselves in ordered linear patterns due to required for Mg to move from one site to another on the 411
371 the repulsion. These nanosheets exhibit the same trend as the nanosheets. It is a crucial factor for determining the ionic 412
372 previous one, which means the adsorption energies decrease conductivity and overall battery performance. The migration 413
373 with increasing Mg-ion concentration. The calculated path describes the trajectory of Mg as they move through the 414
374 adsorption energies for a single Mg atom in the initial nanosheets. This study examines the diffusion barriers of Mg 415
375 configuration were −2.429 and −2.138 eV. However, as the on the surfaces of Hf2N, Zr2N, and ZrHfN using the Linear 416
376 nanosheet approached its maximum magnesium adsorption Synchronous Transit (LST)/Quadratic Synchronous Transit 417
377 capacity, i.e., 30 Mg atoms, the energy significantly decreased (QST) method. The LST and QST methods are computa- 418
378 to −1.141 and −1.129 eV for Hf2N and ZrHfN, respectively. tional techniques used in DFT to determine the minimum 419
379 The negative adsorption energy values in all cases confirm that energy pathway (MEP) and diffusion barriers for ion migration 420
380 the adsorption process is energetically favorable, suggesting a on the nanosheets. These methods help to identify the 421
381 spontaneous interaction between Mg ions and the nanosheets. transition states and activation energy required for ion 422
382 The charge transfer also decreases as the number of Mg atoms diffusion. The diffusion barriers of Mg ions in electrode 423

383 adsorbed on the Hf2N and ZrHfN monolayers increases. At materials influence the charging and discharging rates of ion 424

384 the most favorable site for single Mg adsorption on Hf2N, the storage batteries. Consequently, the speed of charging depends 425

385 charge transfer is 0.723 e, which gradually drops to 0.126 e on how quickly Mg ions migrate from one site to another 426

386 when 30 Mg atoms are adsorbed on the surface. Similarly, for within the electrode material. According to the Arrhenius 427

387 ZrHfN, the charge decreases significantly from 0.413 e at the equation, at a constant temperature, the diffusion barrier 428

388 H3 site to 0.046 e with maximum adsorption. Most governs the mobility of metal atoms. The Arrhenius equation is 429

389 importantly, the charge becomes negative at maximum Mg expressed as3624 430

390 adsorption on Zr2N, indicating cluster formation. However, for Ea /k bT (3)

D e 431
391 the Hf2N and ZrHfN nanosheets, the charge remains positive
392 even after 30 Mg atoms are added, suggesting that no where D, Ea, kb, and T are the diffusion coefficient, activation 432
393 clustering occurs. energy (diffusion barrier), Boltzmann constant, and absolute 433
394 The differences in electrical conductivity before and after temperature (in Kelvin), respectively. As shown in Figure 7, 434 f7
395 Mg-ion adsorption have been evaluated using the combined two different paths were selected to determine the energy 435
396 total and partial density of states with spin-up and spin-down barrier. For Zr2N and Hf2N, the first path involves the 436
397 orientations (Figure 6). The optimized structures of Hf2N and migration from a transition metal site to the nearest nitrogen 437
398 ZrHfN exhibit metallic properties, as indicated by the nonzero atom, such as Zr → N and Hf → N. The second path follows 438

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439 the reverse process, where the migration occurs from N → Zr cluster, and EMXene and ExMg−MXene are the total energies of 497
440 and N → Hf. The energy barriers for Mg migration in Zr2N are MXene before and following the adsorption of Mg adatoms. 498
441 0.549 eV from Zr → N and 0.512 eV from N → Zr. In Hf2N, For the Zr2N nanosheet, the OCV values at 0, 2, 6, 10, 14, 499
442 the migration barrier from Hf → N is 0.119 eV and an 18, 22, and 26 Mg atoms are 0.60, 0.62, 0.70, 0.76, 0.86, 0.13, 500
443 exceptional barrier is found when N is migrates to Hf, which is 0.33, and 0.47 V, respectively. Similarly, for the Hf2N 501
444 0.049 eV. Furthermore, for ZrHfN, there are four migration nanosheet, the corresponding values are 0.68, 0.62, 0.69, 502
445 paths: Zr → N, Hf → N, N → Zr, and N → Hf. The Mg atoms 0.76, 0.89, 0.098, 0.33, and 0.43 V. In the case of the ZrHfN 503
446 diffuse on ZrHfN, along the Zr → N, Hf → N, N → Zr, and N nanosheet, the OCV values are 0.42, 0.65, 0.71, 0.76, 0.79, 504
447 → Hf paths, with energy barriers of 0.062, 0.065, 0.04, and 0.18, 0.33, and 0.44 V. Despite the variations, the average 505
448 0.044 eV, respectively. Interestingly, Hf2N and ZrHfN show a OCVs remain favorable, calculated as 0.5493 V for Zr2N, 506
449 very low diffusion barrier, which signifies ultrafast ion mobility 0.5494 V for Hf2N, and 0.5258 V for ZrHfN, highlighting their 507
450 across the surface. This occurs due to the presence of Hf, potential suitability as anode materials in Mg-ion batteries. 508
451 which introduces a softer, more polarizable lattice and reduces
Additionally, the extremely low OCV of Mg contributes to the 509
452 the rigidity of the diffusion pathway. Such low diffusion
outstanding performance of MXene in Mg-ion batteries. Here, 510
453 barriers are a crucial factor for high-performance ion storage
454 materials, as they directly correlate with faster charge− ZrHfN nanosheets give low OCV in MIB. Previously, Borhani 511

455 discharge kinetics and improved rate capability in battery et al. got an average OCV of 0.68 V for Mg-ion battery.49 512

456
457
458
applications. Similar observations have been reported in other
studies, where diffusion energy barriers below 0.1 eV facilitated
rapid Mg-ion transport and superior electrochemical perform-
■ CONCLUSIONS
First-principles studies were implemented using DFT analysis
513

514
459 ance.4950 Therefore, the extremely low diffusion barriers on to evaluate the efficacy of Hf2N, Zr2N, and ZrHfN for MIBs. 515
460 ZrHfN highlight its potential as a highly efficient anode These materials show metallic conductivity, which is ideal for 516
461 material for Mg-ion batteries. ion transport in battery electrodes. Mg adsorption was 517
462 Specific Capacity and Open-Circuit Voltage. In ion
analyzed by computing adsorption energies at different sites 518
463 storage batteries, specific capacity and open-circuit voltage
on the nanosheets. The most favorable sites are above Hf or Zr 519
464 (OCV) are key factors determining crucial performance
atoms, with adsorption energies of 2.489 eV (Zr2N), 2.442 eV 520
465 aspects, including energy density, efficiency, and overall
466 lifespan. Specific capacity quantifies the amount of electric (Hf2N), and 2.138 eV (ZrHfN). Mg-ion mobility was further 521

467 charge a battery can store per unit mass, typically expressed in examined by determining diffusion barriers across the 522

468 milliampere-hours per gram (mAhg−1). It is a critical nanosheets. The calculated energy barriers were, Hf2N: 523

469 determinant of energy density of a battery. Materials with 0.119/0.049 eV along the Hf→N/N→Hf pathways, Zr2N: 524
470 higher specific capacities can store more energy, making them 0.549/0.512 eV along the Zr→N/N→Zr pathways, and 525
471 desirable for applications requiring compact and lightweight ZrHfN: 0.065/0.062 eV and 0.044/0.040 eV along Hf→N/ 526
472 energy storage solutions. The highest capacity of an anode Zr→N and N→Hf/N→Zr, respectively. The low diffusion 527
473 material is determined using the following equation:47 barriers enable rapid Mg-ion migration, making these materials 528
promising for battery applications. The specific capacities of 529
nzF Zr2N, Hf2N, and ZrHfN were calculated as 861.8, 468, and
SC = 530
474
Atomic weight (4) 606.6 mAhg−1, respectively, highlighting their strong energy 531
storage potential. These findings confirm that the proposed 532
475 Here, n and z represent the valence electrons of Mg and the
MXene nanosheets exhibit excellent electrochemical properties 533
476 total number of atoms in the electrochemical system,
477 respectively, while F denotes the Faraday constant (96,485 for next-generation MIB anodes. Among them, Zr2N and 534

478 C/mol). The highest specific capacity depends on the ZrHfN emerge as the most promising due to its superior 535

479 maximum number of alkali atoms that can be adsorbed onto adsorption energy, low diffusion barrier, high specific capacity, 536

480 the nanosheet. In this study, the maximum adsorbed Mg atom and favorable OCV, making it ideal for efficient MIBs. 537

481
482
483
on Zr2N, Hf2N, and ZrHfN nanosheets are 30 atoms without
any structure deformation. The specific capacities obtained are
861.8, 468, and 606.6 mAhg−1 for Zr2N, Hf2N, and ZrHfN
■ ASSOCIATED CONTENT
Data Availability Statement
538

539
484 nanosheets, respectively, where the Zr2N nanosheet shows the
485 highest specific capacity. So, it is obtained that the theoretical All data supporting the findings of this study, including 540

486 capacity of MIB is almost four times that of the previous optimized structures, adsorption energy values, charge transfer, 541

487 study.48 and work function, are available within the article. All the 542
488 OCV plays a significant role in determining the efficiency of calculations have been implemented by the DMol3 module in 543
489 Mg-ion batteries. It indicates how quickly Mg ions transfer BIOVIA Materials Studio 2017. Additional data can be 544
490 between the anode and cathode during the charge and provided by the corresponding author upon reasonable 545
491 discharge cycles. The amount of Mg atoms that adsorb on the request. 546
electrode greatly influences the performance. We can get the
■
492
493 OCV by41 AUTHOR INFORMATION 547

EMXene + xEMg E xMg MXene Corresponding Author 548

VOCV = Siraj Ud Daula Shamim − Department of Physics, Mawlana 549
494 xye (5)
Bhashani Science and Technology University, Tangail 1902, 550
495 Here, y (where y = 2) is the valence electron of Mg, x is the Mg Bangladesh; [Link]/0000-0002-5776-5245; 551
496 content, EMg is the energy of a single Mg atom in a bulk Mg Email: sdshamim@[Link] 552

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 Langmuir [Link]/Langmuir Article

553 Authors (8) Guo, Z.; Zhao, S.; Li, T.; Su, D.; Guo, S.; Wang, G. Recent 614
554 Md. Tanjir Ahammed Rimon − Department of Physics, Advances in Rechargeable Magnesium-Based Batteries for High- 615
555 Mawlana Bhashani Science and Technology University, Efficiency Energy Storage. Adv. Energy Mater. 2020, 10, No. 1903591. 616

556 Tangail 1902, Bangladesh (9) Song, L.; Li, H.; Wang, P.; Shang, Y.; Yang, Y.; Wu, Z. MXene: 617
Promising Materials for Magnesium-Ion Batteries. Chin. J. Chem. Eng. 618
557 Obaidullah − Department of Physics, Mawlana Bhashani
2024, 69, 199−211. 619
558 Science and Technology University, Tangail 1902, (10) Kadhim, M. M.; Abdul Hadi, M.; Hachim, S. K.; Abdullaha, S. 620
559 Bangladesh A.; Sabri Abbas, Z.; Mahdi Rheima, A. Study the Application of 621
560 Bivas Kumar Dash − Department of Physics, Mawlana Nitrogenated Holey Graphene (C2N) Nanosheets as a High- 622
561 Bhashani Science and Technology University, Tangail 1902, Performance Anode Material for Magnesium Ion Battery (MIB): 623
562 Bangladesh DFT Study. Inorg. Chem. Commun. 2023, 148, No. 110296. 624
563 Tanvir Ahmed − Department of Physics, Mawlana Bhashani (11) Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; 625
564 Science and Technology University, Tangail 1902, Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric 626
565 Bangladesh; [Link]/0000-0001-7690-2287 Field in Atomically Thin Carbon Films. Science (80-.) 2004, 306, 627
566 Afiya Akter Piya − Department of Physics, Mawlana Bhashani 666−669. 628

567 Science and Technology University, Tangail 1902, (12) Obaidullah; Habiba, U.; Piya, A. A.; Daula Shamim, S. U. 629
Exploring the Performance of T-Graphene for the Anode of Mg-Ion 630
568 Bangladesh
and Ca-Ion Batteries: A First-Principles Study. AIP Adv. 2023, 13 631
569 Complete contact information is available at: (11), No. 115031. 632
570 [Link] (13) Akter Piya, A.; Ahmed, T.; Khaleque, M. A.; Ahmed, K.; 633
Shamim, S. U. D. Trivalent and Pentavalent Atoms Doped Boron 634
571 Funding Nitride Nanosheets as Favipiravir Drug Carriers for the Treatment of 635

572 The authors declare that no funds, grants, or other support COVID-19 Using Computational Approaches. Comput. Theor. Chem. 636
2022, 1217, No. 113902. 637
573 were received for the research. (14) Zhang, X.; Zhang, Z.; Zhou, Z. MXene-Based Materials for 638
574 Notes Electrochemical Energy Storage. J. Energy Chem. 2018, 27 (1), 73−85. 639
575 Artificial intelligence (AI) tools, specifically ChatGPT (15) Aslam, M. K.; Xu, M. A Mini-Review: MXene Composites for 640
576 developed by OpenAI, were used solely for improving the Sodium/Potassium-Ion Batteries. Nanoscale. 2020, 12 (30), 15993. 641
577 grammar, language, and clarity of the manuscript. The authors (16) Anasori, B.; Lukatskaya, M. R.; Gogotsi, Y. 2D Metal Carbides 642

578 ensured that the scientific content, interpretations, and and Nitrides (MXenes) for Energy Storage. MXenes From Discovery to 643
Appl. Two-Dimensional Met. Carbides Nitrides 2023, 677−722. 644
579 conclusions were entirely their own and not influenced by
(17) Bu, F.; Zagho, M. M.; Ibrahim, Y.; Ma, B.; Elzatahry, A.; Zhao, 645
580 the AI tool. D. Porous MXenes: Synthesis, Structures, and Applications. Nano 646
581 The authors declare no competing financial interest. Today. 2020, 30, No. 100803. 647

582

583
■ ACKNOWLEDGMENTS
We thankfully acknowledge the Bangladesh Research and
(18) Fang, R.; Lu, C.; Chen, A.; Wang, K.; Huang, H.; Gan, Y.;
Liang, C.; Zhang, J.; Tao, X.; Xia, Y.; Zhang, W. 2 D MXene-Based
Energy Storage Materials: Interfacial Structure Design and Function-
648
649
650
alization. ChemSusChem. 2020, 13 (6), 1409. 651
584 Education Network (BdREN) for their computational access. (19) Er, D.; Li, J.; Naguib, M.; Gogotsi, Y.; Shenoy, V. B. 652

585
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