A first-principles study of RuClF/AlN van der Waals heterostructure for potential use as anode for lithium-ion batteries

Blessing Fadzai Masora, Krishna Kuben Govender, Francis Opoku and Penny Poomani Govender

New J. Chem., 2026, 50, 1892
DOI: 10.1039/D5NJ04360C

BC2N monolayer as a high-performance anode material for potassium-ion batteries

Jingguo Wang, Wenyuan Zhang, Yanling Si and Guochun Yang

Phys. Chem. Chem. Phys., 2025, 27, 10492
DOI: 10.1039/D5CP00900F

Interplay between organic solvent geometry and divalent cation dynamics in divalent metal batteries

Nazifa Jahan Pranti, Sharifa Faraezi, Tomonori Ohba, Argyrios V. Karatrantos and Md Sharif Khan

RSC Adv., 2025, 15, 10851
DOI: 10.1039/D5RA00757G

Unlocking the potential of MoS2/Ti2BT2 (T=F, Cl, Br) heterostructures as anode materials of lithium/sodium-ion batteries: A first principles investigation

Junhao Peng, Guangsong Zhang, Xiaorong Guo and Yuexing Zhang

Surfaces and Interfaces, 2025, 57, 105774
DOI: 10.1016/j.surfin.2025.105774

Tungsten Tetraboride nanosheet as a potential gas adsorption material: A density functional theory (DFT) study

Muhammad Zeeshan Asghar, Ashir Saeed, Noor ul Ain, Saleh S. Alarfaji and Muhammad Isa Khan

Chemical Physics Letters, 2025, 870, 142090
DOI: 10.1016/j.cplett.2025.142090

Structural, electronic, and electrochemical properties of PtO2/AlN van der Waals heterostructure as an anode material for lithium-ion batteries: A DFT investigation

Blessing Fadzai Masora, Krishna Kuben Govender, Francis Opoku and Penny Poomani Govender

Materials Science in Semiconductor Processing, 2026, 209, 110583
DOI: 10.1016/j.mssp.2026.110583

MBenes: Powering the future of energy storage and electrocatalysis

Amreetha Seetharaman, Manikandan Kandasamy, Hemant Khanolkar, Karnan Manickavasakam and Brahmananda Chakraborty

Journal of Energy Storage, 2024, 100, 113310
DOI: 10.1016/j.est.2024.113310

Two-dimensional MBenes: Advances and challenges in synthesis strategies and application in secondary batteries

Kai Tian, Guoguo Zhang, Zhongwei Chen, Tianyi Liang, Zechao Wang, Yu Chang, Yueran Shen, Liying Yang and Shougen Yin

Materials Today Chemistry, 2026, 52, 103441
DOI: 10.1016/j.mtchem.2026.103441

Unlocking the potential of TiB5 monolayer as an appealing anode material for magnesium-ion batteries: A first-principles study

Ying Lin, Xuechou Zhou and Wenjie Chen

Solid State Communications, 2025, 403, 116018
DOI: 10.1016/j.ssc.2025.116018

First-principles and machine-learning guided identification of FeB4 and MnB4 as high-capacity anodes for magnesium-ion batteries

Hafeez Ur Rehman, Ning Wang, G. Murtaza, Enqi Sun and Yuchen Sun

Materials Today Physics, 2026, 64, 102094
DOI: 10.1016/j.mtphys.2026.102094

Anchoring of 2D layered materials of Ge5Si5O20 for (Li/Na/K)-(Rb/Cs) batteries towards Eco-friendly energy storage

Fatemeh Mollaamin

BMC Chemistry, 2025, 19
DOI: 10.1186/s13065-025-01593-0

Antiferromagnetic B₄C₄ superatomic monolayer acting as high-capacity calcium-ion battery anode

Huan Yuan, Kaidong Shen, Chang Xu and Qiquan Luo

Computational and Theoretical Chemistry, 2026, 1256, 115647
DOI: 10.1016/j.comptc.2025.115647

MBenes on the rise: Progress, prospects, and multifunctional applications

Guodong Zou, Hengyuan Zhang, Sen Li, Yu Zhang, Zhongchen Fang, Jinyu Li, Zhibo Xu, Tianyue Zhang, Yangyang Wang, Carlos Fernandez and Qiuming Peng

Journal of Energy Chemistry, 2026, 116, 174
DOI: 10.1016/j.jechem.2025.11.058

Unlocking fast Li-ion transport and high stability in boron-doped monolayer MoS₂ anodes

Abdulbare Kelil Sulayman, Mesfin Zewdu Biweta, Nebiyu Bogale Mereke and Mulualem Abebe Mekonnen

Ionics, 2026
DOI: 10.1007/s11581-026-07241-4

Theoretical study of SnS2/PtSe2 heterojunction as an anode material for Ca-ion batteries

Jianmeng Dang and Heng Ren

Chemical Physics, 2026, 607, 113186
DOI: 10.1016/j.chemphys.2026.113186

The first principles investigation of free‑lead perovskite-type hydrides CsXH3 (X = Sc, Y) for hydrogen storage application

M. Kashif Masood, Wahidullah Khan, Shumaila Bibi, Omer Munir, Shishir Timilsena, Javaria Kanwal, Javed Rehman and Razan A. Alshgari

Computational and Theoretical Chemistry, 2025, 1246, 115144
DOI: 10.1016/j.comptc.2025.115144

Advancing Energy Development with MBene: Chemical Mechanism, AI, and Applications in Energy Storage and Harvesting

Jai Kumar, Nadeem Hussain Solangi, Rana R. Neiber, Fangyuan Bai, Victor Charles, Pengfei Zhai, Zhuanpei Wang and Xiaowei Yang

Nano-Micro Lett., 2026, 18
DOI: 10.1007/s40820-025-01941-8

First-principles insights into 2D SnSe₂ monolayer as a promising anode for Li, Na, and K-ion batteries

Xingkao Zhang, Xiangjie Fu, Jiahui Chen, Xiaohua Yu, Jinlong Chen, Keyuan Chen, Ruotong Gao, Ju Rong and Hanqing Li

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2026, 736, 139632
DOI: 10.1016/j.colsurfa.2026.139632

Unveiling the potential platinum-based hydrides for solid-state hydrogen storage application: A DFT study

M. Kashif Masood, Khawla Chaoui, Wahidullah Khan, Aboud Ahmed Awadh Bahajjaj, Shazia Bibi, Anza Kanwal, Charif Rania, Yasir Bilal and Javed Rehman

Materials Science in Semiconductor Processing, 2025, 188, 109214
DOI: 10.1016/j.mssp.2024.109214

Heterojunction engineering and heteroatom doping: Joint contributions to the electrochemical performance of MoB anode materials for lithium-ion battery

Wenbo Zhang, Lingxia Li, Junqiang Ren, Maocheng Liu, Xingchang Tang and Xuefeng Lu

Journal of Molecular Liquids, 2025, 437, 128404
DOI: 10.1016/j.molliq.2025.128404

Mechanical Behavior and Deformation Mechanisms of CrB4 Subjected to Compressive-Shear Loadings

Xu Shen, Tao Fu, Chuanying Li, Hao Hu, Shiyi Wang, Lingbao Hu, Deqiang Yin and Xianghe Peng

J. Phys. Chem. C, 2025, 129, 22545
DOI: 10.1021/acs.jpcc.5c06088

Janus-Structured 2D Transition-Metal Borides as Anode Materials for Metal-Ion Batteries: A Density Functional Theory Study

Anju Rajan, Naseeha Kunnath Chalil and Raghu Chatanathodi

ACS Appl. Nano Mater., 2026, 9, 10875
DOI: 10.1021/acsanm.6c01216

Ti‐Doped and Fluoride‐Encapsulated Borospherene (B40) Nanocages for Calcium‐Ion Battery Anodes: First Principles Insights

S. Abdel Aal, M. Khairy and Kamal A. Soliman

Energy Tech, 2026, 14
DOI: 10.1002/ente.202502195

Bridging Zn2+/Ca2+‐Storage Chemistries by Hetero‐Solvation Electrolyte toward High‐Voltage Ca2+‐Based Hybrid Batteries

Jianping Yan, Bo Wang, Yongchao Tang, Jiaming Xiong, Guigui Liu, Zhenfeng Feng, Jintu Qi, Hongqing Li, Zhipeng Wen, Minghui Ye, Yufei Zhang, Wencheng Du, Xiaoqing Liu and Cheng Chao Li

Advanced Energy Materials, 2025, 15
DOI: 10.1002/aenm.202403888

Theoretical Advances in MBenes for Hydrogen Evolution Electrocatalysis

Yanwei Wang, Qi Jia, Ge Gao, Ying Zhang, Lei Zhang, Shun Lu and Ling Fang

Energies, 2024, 17, 5492
DOI: 10.3390/en17215492

From atomic structure to anodic performance: Unraveling TiB MBenes (x = 1–6) for next-generation potassium-ion batteries via first-principles calculations

Lingyun Xiong, Lingquan Guo, Feiyang Yao, Yonghui Ding, Wenbo Yang, Yijie Zhou, Yile Wang, Tong Wang, Yuqiang Pi and Yu Ding

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 726, 138016
DOI: 10.1016/j.colsurfa.2025.138016

The investigation of the physical properties of nickel-based hydrides and the prediction of their suitability for hydrogen storage application

M. Kashif Masood, Warda Elaggoune, Khawla Chaoui, Shumaila Bibi, Muhammad Isa Khan, Muhammad Usman, Asma A. Alothman and Javed Rehman

Materials Science in Semiconductor Processing, 2025, 186, 109094
DOI: 10.1016/j.mssp.2024.109094

First-principles insights into composition-dependent anode performance of TiBx (x=1-5) MBenes for advanced calcium-ion batteries

Shuyan Li

Materials Science in Semiconductor Processing, 2026, 212, 110829
DOI: 10.1016/j.mssp.2026.110829

Exploring the hydrogen storage potential of lead-free rubidium based perovskite hydrides: A first-principles study

M. Kashif Masood, Wahidullah Khan, Shumaila Bibi, Muniba Urooj, Arooj Ali, Javed Rehman and Aboud Ahmed Awadh Bahajjaj

International Journal of Hydrogen Energy, 2025, 147, 150036
DOI: 10.1016/j.ijhydene.2025.150036

H-functionalized Ti2B MBene as powerful anode material for lithium and sodium-ion batteries: A first-principles calculations

Bozheng Xu, Tao Shen, Feifei Sun, Chi Liu, Xin Liu and Yue Feng

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 726, 137842
DOI: 10.1016/j.colsurfa.2025.137842

Metallic Si2BC Monolayers as High-Performance Anode Materials for Potassium-Ion Batteries

Jingguo Wang, Wenyuan Zhang, Yanling Si and Guochun Yang

Langmuir, 2025, 41, 15061
DOI: 10.1021/acs.langmuir.5c01368

First principles and molecular dynamics insights into thermally stable aluminum-based perovskite hydrides for hydrogen storage applications

Wahidullah Khan, M. Kashif Masood, Shumaila Bibi, Irslan Ullah Ashraf, M.S. Akbar and F. Tawfiq

Chemical Physics, 2026, 602, 112967
DOI: 10.1016/j.chemphys.2025.112967

First-principles calculations of Ti3C2T2 (T = O/S/Cl) MXenes as potential cathode materials for anion batteries

Bozheng Xu, Feifei Sun, Tao Shen, Chi Liu, Xin Liu and Yue Feng

Journal of Power Sources, 2025, 657, 238178
DOI: 10.1016/j.jpowsour.2025.238178

Exploring the potential of two-dimensional MB4 (M=Cr, Mo, and W) monolayer as a high-capacity negative electrode material for Al-ion batteries

M. Kashif Masood, Khawla Chaoui, Javed Rehman, Wahidullah Khan, Irslan Ullah Ashraf, Haseebul Hassan and Aboud Ahmed Awadh Bahajjaj

Surfaces and Interfaces, 2024, 54, 105254
DOI: 10.1016/j.surfin.2024.105254

Exploring Sc2C and fluorinated Sc2C MXenes for high-performance Mg-ion battery anodes

Somnath Chowdhury, Mousumi Parvin, Jin Suk Chung, Sung Gu Kang and Bikash Chandra Gupta

Journal of Power Sources, 2025, 653, 237725
DOI: 10.1016/j.jpowsour.2025.237725

Potential of modified MoX2 (X = S, Se, Te) as anode material for alkali metal ion batteries: DFT

Yue Yuan, Tao Shen, Chi Liu, Yue Feng, Xin Liu and Sujuan Wang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2026, 736, 139634
DOI: 10.1016/j.colsurfa.2026.139634