Scholarlink

<p>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&#xa0;K, 2500&#xa0;K, 3000&#xa0;K, and 3500&#xa0;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&#xa0;K and 2500&#xa0;K), a mixed phase composed of graphene fragments and amorphous carbon formed. At high temperatures (3000&#xa0;K and 3500&#xa0;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&#xa0;K had the best hydrogen storage performance, with the highest excess adsorption capacity at 77&#xa0;K. At room temperature (298&#xa0;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.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

A simulation investigation on the activated carbon-based LIG model and its hydrogen storage performance

  • 期刊论文

  • 发表日期：

    2026年4月8日

查看全文
  • Jie Ruan,
  • Qian Xu,
  • Ye Chen,
  • Zhengwei Nie

摘要

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.