RESEARCH ARTICLE
HfSe2 Monolayer as a Two-Dimensional Anode Material for Magnesium-Ion Batteries: First-Principles Study
Ning Liu,
Xiaokun Li,
Corresponding Author
Ning Liu
Zhengzhou Railway Vocational Technical College, Zhengzhou, China
Correspondence: Ning Liu ([email protected])
Search for more papers by this authorXiaokun Li
Zhengzhou Railway Vocational Technical College, Zhengzhou, China
Search for more papers by this authorNing Liu,
Xiaokun Li,
Corresponding Author
Ning Liu
Zhengzhou Railway Vocational Technical College, Zhengzhou, China
Correspondence: Ning Liu ([email protected])
Search for more papers by this authorXiaokun Li
Zhengzhou Railway Vocational Technical College, Zhengzhou, China
Search for more papers by this authorFirst published: 10 June 2025
Funding: This work was supported by Key Science and Technology Program of Henan Province (grant no. 242102210171).
ABSTRACT
The advancement of magnesium ion batteries necessitates the exploration of novel high-capacity anode materials. This research examines the viability of HfSe2 monolayers as a potential anode material for magnesium ion batteries, utilizing first-principles calculations. The findings indicate that HfSe2 demonstrates substantial electrical conductivity as an electrode material, with its electronic conductivity remaining unaffected by applied strain. Additionally, a low diffusion barrier of 0.071 eV contributes to its high rate performance. Notably, HfSe2 possesses a significant theoretical capacity of 480.735 mAh/g, accompanied by a relatively low open circuit voltage of 0.203 V. These results provide insights into the magnesium storage mechanism of HfSe2 monolayers and inform the design of magnesium ion batteries.
Conflicts of Interest
The authors declare no conflicts of interest.
Open Research
Data Availability Statement
Data will be made available on request.
References
- 1S. Chu and A. Majumdar, “Opportunities and Challenges for a Sustainable Energy Future,” Nature 488 (2012): 294–303, https://doi.org/10.1038/nature11475.
- 2D. Borelli, F. Devia, C. Schenone, F. Silenzi, F. Sollai, and L. A. Tagliafico, “Assessing Environmental Benefits of the Transition From Standard Fossil Fuels to Liquefied Natural Gas: The Sardinia Region Case Study,” Energy, Sustainability & Development 73 (2023): 205–217, https://doi.org/10.1016/j.esd.2023.01.008.
- 3J.-K. Kim, J. Ryu, C. Kang, et al., “Self-Charging Integrated Energy Modules: A Record Photoelectric Storage Efficiency of 14.6%,” Journal of Energy Storage 102 (2024): 114149, https://doi.org/10.1016/j.est.2024.114149.
- 4M. K. G. Deshmukh, M. Sameeroddin, D. Abdul, and M. Abdul Sattar, “Renewable Energy in the 21st Century: A Review,” Materials Today Proceedings 80 (2023): 1756–1759, https://doi.org/10.1016/j.matpr.2021.05.501.
- 5A. Bennagi, O. AlHousrya, D. T. Cotfas, and P. A. Cotfas, “Comprehensive Study of the Artificial Intelligence Applied in Renewable Energy,” Energy Strategy Reviews 54 (2024): 101446, https://doi.org/10.1016/j.esr.2024.101446.
- 6H. Kim and T. Y. Jung, “Independent Solar Photovoltaic With Energy Storage Systems (ESS) for Rural Electrification in Myanmar,” Renewable & Sustainable Energy Reviews 82 (2018): 1187–1194, https://doi.org/10.1016/j.rser.2017.09.037.
- 7S. He, S. Huang, X. Liu, et al., “Interfacial Self-Healing Polymer Electrolytes for Long-Cycle Silicon Anodes in High-Performance Solid-State Lithium Batteries,” Journal of Colloid and Interface Science 665 (2024): 299–312, https://doi.org/10.1016/j.jcis.2024.03.118.
- 8X. Dun, M. Wang, H. Shi, et al., “Composite Copper Foil Current Collectors With Sandwich Structure for High-Energy Density and Safe Lithium-Ion Batteries,” Energy Storage Materials 74 (2025): 103936, https://doi.org/10.1016/j.ensm.2024.103936.
- 9X. Yu, C. Pei, W. Chen, and L. Feng, “2 Dimensional WS2 Tailored Nitrogen-Doped Carbon Nanofiber as a Highly Pseudocapacitive Anode Material for Lithium-Ion Battery,” Electrochimica Acta 272 (2018): 119–126, https://doi.org/10.1016/j.electacta.2018.03.201.
- 10Z. Yang, J. Song, and Y. Wang, “First-Principles Study of Magnesium Metal Ion Battery Anode Materials Based on Two-Dimensional PtTe2,” Molecular Physics 123 (2025): e2448170, https://doi.org/10.1080/00268976.2024.2448170.
- 11L. Que and W. Chen, “Research on the Thermo-Electrochemical Behavior During the Electrodeposition Process of Lithium Metal Battery,” International Journal of Hydrogen Energy 49 (2024): 1101–1120, https://doi.org/10.1016/j.ijhydene.2023.08.267.
- 12Y. Wei, H. Huang, F. Gao, and G. Jiang, “2D Transitional-Metal Nickel Compounds Monolayer: Highly Efficient Multifunctional Electrocatalysts for the HER, OER and ORR,” International Journal of Hydrogen Energy 48 (2023): 4242–4252, https://doi.org/10.1016/j.ijhydene.2022.10.250.
- 13L. Ma, X. Li, G. Zhang, et al., “Initiating a Wearable Solid-State mg Hybrid Ion Full Battery With High Voltage, High Capacity and Ultra-Long Lifespan in Air,” Energy Storage Materials 31 (2020): 451–458, https://doi.org/10.1016/j.ensm.2020.08.001.
- 14J. Muldoon, C. B. Bucur, and T. Gregory, Quest for Nonaqueous Multivalent Secondary Batteries: Magnesium and Beyond (ACS Publications, 2014), https://doi.org/10.1021/cr500049y.
- 15H. D. Yoo, I. Shterenberg, Y. Gofer, G. Gershinsky, N. Pour, and D. Aurbach, “Mg Rechargeable Batteries: An On-Going Challenge,” Energy & Environmental Science 6 (2013): 2265–2279, https://doi.org/10.1039/C3EE40871J.
- 16R. Xu, X. Gao, Y. Chen, X. Chen, and L. Cui, “Research Status and Prospect of Rechargeable Magnesium Ion Batteries Cathode Materials,” Chinese Chemical Letters 35 (2024): 109852, https://doi.org/10.1016/j.cclet.2024.109852.
- 17K. S. Novoselov, A. K. Geim, S. V. Morozov, et al., “Two-Dimensional Gas of Massless Dirac Fermions in Graphene,” Nature 438 (2005): 197–200, https://doi.org/10.1038/nature04233.
- 18Y. Yao and G. Liu, “First-Principles Calculation to Investigate the Influence of Shear Deformation on the Electronic Structure and Optical Properties of Hydrogenated Silicene,” Computational & Theoretical Chemistry 1207 (2022): 113506, https://doi.org/10.1016/j.comptc.2021.113506.
- 19Y. Yao and G. Liu, “Density Functional Theory Study on the Electronic Structure and Optical Properties of Li Absorbed Borophene,” Molecular Physics 119 (2021): e1966114, https://doi.org/10.1080/00268976.2021.1966114.
- 20Y. Yao and G. Liu, “Electronic Theoretical Study on the Influence of Shear Deformation on the Electronic Structure and Optical Properties of Li Absorbed Silicene,” Journal of Molecular Structure 1223 (2021): 128968, https://doi.org/10.1016/j.molstruc.2020.128968.
- 21Y. Yao, G. Liu, and J. Yang, “Effect of Shear Deformation on Aluminum Adsorption on Silicene,” Journal of Molecular Structure 1234 (2021): 130172, https://doi.org/10.1016/j.molstruc.2021.130172.
- 22L. Li, S. Jia, M. Cao, Y. Ji, H. Qiu, and D. Zhang, “Research Progress on Transition Metal Sulfide-Based Materials as Cathode Materials for Zinc-Ion Batteries,” Journal of Energy Storage 67 (2023): 107614, https://doi.org/10.1016/j.est.2023.107614.
- 23T. V. Vu, A. A. Lavrentyev, D. V. Thuan, et al., “Electronic Properties and Optical Behaviors of Bulk and Monolayer ZrS2: A Theoretical Investigation,” Superlattices and Microstructures 125 (2019): 205–213, https://doi.org/10.1016/j.spmi.2018.11.008.
- 24P. Chen, L. Zhang, R. Wang, J. Shang, and S. Zhang, “Electronic and Optical Properties of the ZrS2/HfSe2 Van Der Waals Heterobilayer With Native Type-II Band Alignment,” Chemical Physics Letters 734 (2019): 136703, https://doi.org/10.1016/j.cplett.2019.136703.
- 25K. Chen and Y. Feng, “Theoretical Study on the Effect of Shear Deformation on WSe2 as a Cathode Material for Calcium Ion Batteries,” International Journal of Quantum Chemistry 124 (2024): e27457, https://doi.org/10.1002/qua.27457.
- 26G. Kresse and J. Furthmüller, “Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set,” Computational Materials Science 6 (1996): 15–50, https://doi.org/10.1016/0927-0256(96)00008-0.
- 27S. J. Clark, M. D. Segall, C. J. Pickard, et al., “First Principles Methods Using CASTEP,” Zeitschrift für Kristallographie 220 (2005): 567–570, https://doi.org/10.1524/zkri.220.5.567.65075.
- 28J. Perdew, K. Burke, and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Physical Review Letters 77, no. 18 (1996): 3865–3868, https://doi.org/10.1103/PHYSREVLETT.77.3865.
- 29M. Ernzerhof and G. E. Scuseria, “Assessment of the Perdew–Burke–Ernzerhof Exchange-Correlation Functional,” Journal of Chemical Physics 110 (1999): 5029–5036, https://doi.org/10.1063/1.478401.
- 30S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, “A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu,” Journal of Chemical Physics 132 (2010): 154104, https://doi.org/10.1063/1.3382344.
- 31H. J. Monkhorst, “Special Points for Brillouin-Zone Integrations,” Physical Review 13 (1976): 5188–5192, https://doi.org/10.1103/PhysRevB.13.5188.
10.1103/PhysRevB.13.5188 Google Scholar
- 32Y. Yao, F. Tang, and S. Yang, “The Effects of Biaxial Strain and Sulfur/Boron Doping on the Photocatalytic Performance of the g-C3N5 System: A First-Principles Study,” Computational Materials Science 247 (2025): 113560, https://doi.org/10.1016/j.commatsci.2024.113560.
- 33J. Heyd and G. E. Scuseria, “Assessment and Validation of a Screened Coulomb Hybrid Density Functional,” Journal of Chemical Physics 120 (2004): 7274–7280, https://doi.org/10.1063/1.1668634.
- 34G. J. Martyna, M. L. Klein, and M. Tuckerman, “Nosé–Hoover Chains: The Canonical Ensemble via Continuous Dynamics,” Journal of Chemical Physics 97 (1992): 2635–2643, https://doi.org/10.1063/1.463940.
- 35X. Gao, Q. Zhou, J. Wang, L. Xu, and W. Zeng, “Adsorption of SO2 Molecule on Ni-Doped and pd-Doped Graphene Based on First-Principle Study,” Applied Surface Science 517 (2020): 146180, https://doi.org/10.1016/j.apsusc.2020.146180.
- 36C. Zhang, M. Yu, G. Anderson, R. R. Dharmasena, and G. Sumanasekera, “The Prospects of Phosphorene as an Anode Material for High-Performance Lithium-Ion Batteries: A Fundamental Study,” Nanotechnology 28 (2017): 075401, https://doi.org/10.1088/1361-6528/aa52ac.
- 37C. Li, L. He, X. Li, et al., “Low In-Plane Atomic Density Phosphorene Anodes for Lithium-/Sodium-Ion Batteries,” Journal of Materials Chemistry C 9 (2021): 6802–6814, https://doi.org/10.1039/D1TC00236H.
- 38H. Yang, J. Li, Z. Shao, et al., “Strain-Engineered S-HfSe2 Monolayer as a Promising Gas Sensor for Detecting NH3: A First-Principles Study,” Surfaces and Interfaces 34 (2022): 102317, https://doi.org/10.1016/j.surfin.2022.102317.
- 39S. Tian, B. Liu, Y. Wang, et al., “Adsorption Performance of cu-HfSe2 on Air Decomposition Products: A First-Principles Study,” Materials Today Communications 34 (2023): 105400, https://doi.org/10.1016/j.mtcomm.2023.105400.
- 40H. Luo, P. Long, J. Xiao, X. Dai, and Z. Wang, “Mo2CS2 MXene as a Promising Anode Material for Metal Ion Batteries: A First-Principles Study,” Materials Today Communications 38 (2024): 108285, https://doi.org/10.1016/j.mtcomm.2024.108285.
- 41Y. Ding, Q. Deng, C. You, Y. Xu, J. Li, and B. Xiao, “Assessing Electrochemical Properties and Diffusion Dynamics of Metal Ions (Na, K, ca, mg, Al and Zn) on a C2N Monolayer as an Anode Material for Non-Lithium Ion Batteries,” Physical Chemistry Chemical Physics 22 (2020): 21208–21221, https://doi.org/10.1039/D0CP02524K.
- 42H. Liu, Y. Guo, and Z. Zhang, “Theoretical Study on Arsenene as Anode Material for Magnesium Ion Battery in Rail Transit,” Physica Scripta 99 (2024): 115902, https://doi.org/10.1088/1402-4896/ad7d4f.
- 43J. Qi, Q. Li, M. Huang, et al., “First-Principles Investigation of Boron-Doped Graphene/MoS2 Heterostructure as a Potential Anode Material for mg-Ion Battery,” Colloids and Surfaces A: Physicochemical and Engineering Aspects 683 (2024): 132998, https://doi.org/10.1016/j.colsurfa.2023.132998.
