@article{ART003387362},
author={Ruan Jie and Xu Qian and Chen Ye and Zhengwei Nie},
title={A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance},
journal={Carbon Letters},
issn={1976-4251},
year={2026},
volume={36},
number={3},
pages={1279-1297},
doi={10.1007/s42823-026-01061-2}
TY - JOUR
AU - Ruan Jie
AU - Xu Qian
AU - Chen Ye
AU - Zhengwei Nie
TI - A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance
JO - Carbon Letters
PY - 2026
VL - 36
IS - 3
PB - Korean Carbon Society
SP - 1279
EP - 1297
SN - 1976-4251
AB - Hydrogen storage materials using activated carbon are attractive for their tunable pore structures and surface chemistry, but adsorption performance is limited by insufficient microstructural control. This study used a combined molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations to examine the structural evolution of activated carbon under laser irradiation and the hydrogen storage capacity of resulting laser-induced graphene (LIG). Based on three activated carbon models (AC-1: defect-free graphene; AC-2: defective graphene; AC-3: nitrogen-doped graphene), the laser irradiation process was simulated at 2000 K, 2500 K, 3000 K, and 3500 K. The evolution of carbon rings, the formation of small molecular products, and the changes in pore structure were analyzed. The results show that at low temperatures (2000 K and 2500 K), a mixed phase composed of graphene fragments and amorphous carbon formed. At high temperatures (3000 K and 3500 K), large graphene-like network structures formed, with a significant increase in defect density. GCMC simulations show that the activated carbon-based LIG treated at 3000 K had the best hydrogen storage performance, with the highest excess adsorption capacity at 77 K. At room temperature (298 K), the adsorption capacity increased linearly with pressure. The analysis of adsorption sites show that hydrogen molecules preferentially adsorbed on oxygen- and nitrogen-containing functional groups and on five-membered and seven-membered ring defect sites. These findings provide insights into how laser-induced microstructural evolution influences hydrogen adsorption in activated carbon-based materials.
KW - Hydrogen storage Activated carbon Laser-induced graphene Molecular dynamics GCMC
DO - 10.1007/s42823-026-01061-2
ER -
Ruan Jie, Xu Qian, Chen Ye and Zhengwei Nie. (2026). A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance. Carbon Letters, 36(3), 1279-1297.
Ruan Jie, Xu Qian, Chen Ye and Zhengwei Nie. 2026, "A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance", Carbon Letters, vol.36, no.3 pp.1279-1297. Available from: doi:10.1007/s42823-026-01061-2
Ruan Jie, Xu Qian, Chen Ye, Zhengwei Nie "A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance" Carbon Letters 36.3 pp.1279-1297 (2026) : 1279.
Ruan Jie, Xu Qian, Chen Ye, Zhengwei Nie. A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance. 2026; 36(3), 1279-1297. Available from: doi:10.1007/s42823-026-01061-2
Ruan Jie, Xu Qian, Chen Ye and Zhengwei Nie. "A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance" Carbon Letters 36, no.3 (2026) : 1279-1297.doi: 10.1007/s42823-026-01061-2
Ruan Jie; Xu Qian; Chen Ye; Zhengwei Nie. A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance. Carbon Letters, 36(3), 1279-1297. doi: 10.1007/s42823-026-01061-2
Ruan Jie; Xu Qian; Chen Ye; Zhengwei Nie. A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance. Carbon Letters. 2026; 36(3) 1279-1297. doi: 10.1007/s42823-026-01061-2
Ruan Jie, Xu Qian, Chen Ye, Zhengwei Nie. A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance. 2026; 36(3), 1279-1297. Available from: doi:10.1007/s42823-026-01061-2
Ruan Jie, Xu Qian, Chen Ye and Zhengwei Nie. "A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance" Carbon Letters 36, no.3 (2026) : 1279-1297.doi: 10.1007/s42823-026-01061-2
