Hetero-atom doped graphene for marvellous hydrogen storage: unveiling recent advances and future pathways

Shankar Ghotia, Tripti Rimza, Shiv Singh, Neeraj Dwivedi, Avanish Kumar Srivastava and Pradip Kumar

J. Mater. Chem. A, 2024, 12, 12325
DOI: 10.1039/D4TA00717D

Effects of external electric field on the sensing property of volatile organic compounds over Janus MoSSe monolayer: a first-principles investigation

Chen-Hao Yeh, Yu-Tang Chen and Dah-Wei Hsieh

RSC Adv., 2021, 11, 33276
DOI: 10.1039/D1RA05764B

Hydrogen Storage in Untreated/Ammonia-Treated and Transition Metal-Decorated (Pt, Pd, Ni, Rh, Ir and Ru) Activated Carbons

Mohamed F. Aly Aboud, Zeid A. ALOthman and Abdulaziz A. Bagabas

Applied Sciences, 2021, 11, 6604
DOI: 10.3390/app11146604

DFTB investigations of structures and electron states for a decahedron Ti7 cluster on graphene on electrical level

Zhuo Wang, Jing Li, Dandan Zhao and Lin Zhang

Diamond and Related Materials, 2022, 130, 109459
DOI: 10.1016/j.diamond.2022.109459

β-naphthyldiene: A novel multifunctional 2D material for energy storage applications

Yusuf Zuntu Abdullahi, José A.S. Laranjeira and Julio R. Sambrano

Journal of Energy Storage, 2025, 122, 116631
DOI: 10.1016/j.est.2025.116631

Li-decorated 2D Irida-graphene as a potential hydrogen storage material: A dispersion-corrected density functional theory calculations

Ya-Fei Zhang and Junxiong Guo

International Journal of Hydrogen Energy, 2024, 50, 1004
DOI: 10.1016/j.ijhydene.2023.08.282

Hydrogen storage engineering in PHE-graphene monolayer via potassium (K) decoration

José A.S. Laranjeira, Nicolas F. Martins, Lingyu Ye, Julio R. Sambrano and Xihao Chen

International Journal of Hydrogen Energy, 2025, 123, 139
DOI: 10.1016/j.ijhydene.2025.03.288

Transition metal-modified B-doped single vacancy defect graphene as a high-capacity hydrogen storage material: a first-principles study

Qian Nie, Lei Wang, Ye Chen and Zhengwei Nie

Molecular Physics, 2026, 124
DOI: 10.1080/00268976.2025.2540051

Effects of charging, strain, and doping on the interaction between H2 and nitrogen-rich Penta-CN2 sheet

Li-Juan Ma, Sheng-Qi Gao, Jian-Feng Jia and Hai-Shun Wu

International Journal of Hydrogen Energy, 2022, 47, 34183
DOI: 10.1016/j.ijhydene.2022.08.020

Boron-doped, lithium-decorated graphene layer for hydrogen storage technologies

Toreniyaz Shomenov, Mukhammed Kenzhebek, Bauyrzhan Myrzakhmetov, Fail Sultanov, Almagul Mentbayeva and Yanwei Wang

International Journal of Hydrogen Energy, 2026, 223, 154314
DOI: 10.1016/j.ijhydene.2026.154314

Superalkali NLi4 cluster decorated γ-graphyne as a promising hydrogen storage material: A density functional theory simulation

Ya-Fei Zhang, Ping-Ping Liu and Zheng-Hua Luo

FlatChem, 2022, 36, 100429
DOI: 10.1016/j.flatc.2022.100429

Hydrogen storage on superalkali NLi4 decorated β12-borophene: A first principles insights

Yafei Zhang and Pingping Liu

International Journal of Hydrogen Energy, 2022, 47, 14637
DOI: 10.1016/j.ijhydene.2022.02.216

Carbon doping of B6N6 monolayer can improve its hydrogen storage performance effectively: A theoretical study

Yi Xu, Yiming Zhang, Feng Zhang, Xin Huang, Lan Bi, Jie Yin, Gang Yan, Huaihong Zhao, Jing Hu, Zhihong Yang and Yunhui Wang

International Journal of Hydrogen Energy, 2024, 50, 475
DOI: 10.1016/j.ijhydene.2023.07.216

Light Transition Metal Functionalized ψ‐Graphene as Promising Hydrogen Storage Architecture

Naseer H. Kadhim, Abbas H Abo Nasria, Khidhir Alhameedi, Tanveer Hussain and Heider A. Abdulhussein

Adv Energy and Sustain Res, 2025, 6
DOI: 10.1002/aesr.202500154

Effect of B/N Doping on Enhanced Hydrogen Storage in Transition Metal-Modified Graphene: A First-Principles DFT Study

Qian Nie, Lei Wang, Ye Chen and Zhengwei Nie

Materials, 2025, 18, 4635
DOI: 10.3390/ma18194635

Reversible hydrogen storage capacity of vanadium decorated small boron clusters (BnV2, n = 6–10): A dispersion corrected density functional study

Shakti S Ray, Rakesh K Sahoo and Sridhar Sahu

Computational and Theoretical Chemistry, 2022, 1217, 113899
DOI: 10.1016/j.comptc.2022.113899

Machine learning descriptor-assisted exploration of metal-modified graphene hydrogen storage materials

Zepeng Jia, Xi Sun, Hang Zhang, Zishan Luo, Yuhang Zhou, Sen Lu, Pei Song, Hong Cui, Weizhi Tian, Guanqi Wang, Rong Feng, Lingxia Jin and Hongkuan Yuan

International Journal of Hydrogen Energy, 2025, 119, 45
DOI: 10.1016/j.ijhydene.2025.03.247

Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials

Bauyrzhan Myrzakhmetov, Toreniyaz Shomenov, Fail Sultanov, Almagul Mentbayeva, Wenli Zhang and Yanwei Wang

Carbon Lett., 2026, 36, 579
DOI: 10.1007/s42823-025-01021-2