@article{ART003342595},
author={Myrzakhmetov Bauyrzhan and Shomenov Toreniyaz and Sultanov Fail and Mentbayeva Almagul and Zhang Wenli and Wang Yanwei},
title={Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials},
journal={Carbon Letters},
issn={1976-4251},
year={2026},
volume={36},
number={2},
pages={579-616},
doi={10.1007/s42823-025-01021-2}
TY - JOUR
AU - Myrzakhmetov Bauyrzhan
AU - Shomenov Toreniyaz
AU - Sultanov Fail
AU - Mentbayeva Almagul
AU - Zhang Wenli
AU - Wang Yanwei
TI - Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials
JO - Carbon Letters
PY - 2026
VL - 36
IS - 2
PB - Korean Carbon Society
SP - 579
EP - 616
SN - 1976-4251
AB - One of the primary problems with making a hydrogen economy work is finding a way to store hydrogen. This is especially true because existing materials have a trade-off between storage capacity, stability, and reversibility. Although numerous studies have investigated hydrogen adsorption on carbon-based materials, a comprehensive understanding of how surface functionalization modulates adsorption mechanisms is still lacking. This review addresses this knowledge gap by focusing on current developments in hydrogen storage using functionalized graphene as a model system to elucidate the general behavior of carbon-based materials.Graphene’s high surface area, low mass density, and chemical tunability make it an ideal reference platform compared to other storage media such as metal-organic frameworks (MOFs), which are often structurally fragile, and metal hydrides, which require high desorption temperatures. Insights derived from density functional theory (DFT) and DFT-based ab initio molecular dynamics (AIMD) simulations are emphasized. The effects of metal decoration, heteroatom doping, and defect engineering on hydrogen adsorption behavior are systematically evaluated. Among defect types, single-vacancy graphene shows more favorable hydrogen binding than Stone-Wales or double-vacancy structures. Metal decoration with elements such as lithium, magnesium, calcium, or palladium enhances adsorption capacity, although clustering remains a persistent challenge. Combined strategies, for example, nitrogen doping with lithium decoration, further improve gravimetric capacity and adsorption reversibility. AIMD simulations reveal that thermal stability and desorption dynamics strongly depend on material configuration and temperature. By positioning graphene as a model carbon platform, the review highlights how computational modeling can guide the design of high-performance hydrogen storage materials and identifies dual-functionalized graphene systems as particularly promising candidates for future applications.
KW - Graphene Hydrogen storage Density functional theory ab initio Molecular dynamics Defects Doping
DO - 10.1007/s42823-025-01021-2
ER -
Myrzakhmetov Bauyrzhan, Shomenov Toreniyaz, Sultanov Fail, Mentbayeva Almagul, Zhang Wenli and Wang Yanwei. (2026). Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials. Carbon Letters, 36(2), 579-616.
Myrzakhmetov Bauyrzhan, Shomenov Toreniyaz, Sultanov Fail, Mentbayeva Almagul, Zhang Wenli and Wang Yanwei. 2026, "Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials", Carbon Letters, vol.36, no.2 pp.579-616. Available from: doi:10.1007/s42823-025-01021-2
Myrzakhmetov Bauyrzhan, Shomenov Toreniyaz, Sultanov Fail, Mentbayeva Almagul, Zhang Wenli, Wang Yanwei "Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials" Carbon Letters 36.2 pp.579-616 (2026) : 579.
Myrzakhmetov Bauyrzhan, Shomenov Toreniyaz, Sultanov Fail, Mentbayeva Almagul, Zhang Wenli, Wang Yanwei. Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials. 2026; 36(2), 579-616. Available from: doi:10.1007/s42823-025-01021-2
Myrzakhmetov Bauyrzhan, Shomenov Toreniyaz, Sultanov Fail, Mentbayeva Almagul, Zhang Wenli and Wang Yanwei. "Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials" Carbon Letters 36, no.2 (2026) : 579-616.doi: 10.1007/s42823-025-01021-2
Myrzakhmetov Bauyrzhan; Shomenov Toreniyaz; Sultanov Fail; Mentbayeva Almagul; Zhang Wenli; Wang Yanwei. Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials. Carbon Letters, 36(2), 579-616. doi: 10.1007/s42823-025-01021-2
Myrzakhmetov Bauyrzhan; Shomenov Toreniyaz; Sultanov Fail; Mentbayeva Almagul; Zhang Wenli; Wang Yanwei. Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials. Carbon Letters. 2026; 36(2) 579-616. doi: 10.1007/s42823-025-01021-2
Myrzakhmetov Bauyrzhan, Shomenov Toreniyaz, Sultanov Fail, Mentbayeva Almagul, Zhang Wenli, Wang Yanwei. Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials. 2026; 36(2), 579-616. Available from: doi:10.1007/s42823-025-01021-2
Myrzakhmetov Bauyrzhan, Shomenov Toreniyaz, Sultanov Fail, Mentbayeva Almagul, Zhang Wenli and Wang Yanwei. "Density functional theory insights into decorated, doped, and defective graphene as a model system for understanding hydrogen storage in carbon materials" Carbon Letters 36, no.2 (2026) : 579-616.doi: 10.1007/s42823-025-01021-2
