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Grand canonical Monte Carlo simulation study of hydrogen storage by Li-decorated pha-graphene |
| Meng-Meng Zhang(张蒙蒙)1, Feng Zhang(张凤)1, Qiang Wu(吴强)2, Xin Huang(黄欣)1, Wei Yan(闫巍)1, Chun-Mei Zhao(赵春梅)1, Wei Chen(陈伟)1, Zhi-Hong Yang(杨志红)1, Yun-Hui Wang(王允辉)1,†, and Ting-Ting Wu(武婷婷)1,‡ |
1 College of Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, China;
2 College of Electronic and Optical Engineering and College of Flexible Electronics(Future Technology), Nanjing University of Posts and Telecommunications, Nanjing 210023, China |
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Abstract Grand canonical Monte Carlo simulation (GCMCs) is utilized for studying hydrogen storage gravimetric density by pha-graphene at different metal densities, temperatures and pressures. It is demonstrated that the optimum adsorbent location for Li atoms is the center of the seven-membered ring of pha-graphene. The binding energy of Li-decorated pha-graphene is larger than the cohesive energy of Li atoms, implying that Li can be distributed on the surface of pha-graphene without forming metal clusters. We fitted the force field parameters of Li and C atoms at different positions and performed GCMCs to study the absorption capacity of $\rm{H_{2}}$. The capacity of hydrogen storage was studied by the differing density of Li decoration. The maximum hydrogen storage capacity of 4Li-decorated pha-graphene was 15.88 wt% at 77 K and 100 bar. The enthalpy values of adsorption at the three densities are in the ideal range of 15 kJ$\cdot$mol$^{-1}$-25 kJ$\cdot$mol$^{-1}$. The GCMC results at different pressures and temperatures show that with the increase in Li decorative density, the hydrogen storage gravimetric ratio of pha-graphene decreases but can reach the 2025 US Department of Energy's standard (5.5 wt%). Therefore, pha-graphene is considered to be a potential hydrogen storage material.
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Received: 05 June 2022
Revised: 04 August 2022
Accepted manuscript online: 26 August 2022
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PACS:
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68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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31.15.E-
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02.70.Tt
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(Justifications or modifications of Monte Carlo methods)
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73.20.At
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(Surface states, band structure, electron density of states)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11904175, 11804169, and 11804165) and the Graduate Innovation Project of Jiangsu Province, China (Grant No. KYCX21 0700). |
Corresponding Authors:
Yun-Hui Wang, Ting-Ting Wu
E-mail: yhwang@njupt.edu.cn;wutt@njupt.edu.cn
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Cite this article:
Meng-Meng Zhang(张蒙蒙), Feng Zhang(张凤), Qiang Wu(吴强), Xin Huang(黄欣), Wei Yan(闫巍),Chun-Mei Zhao(赵春梅), Wei Chen(陈伟), Zhi-Hong Yang(杨志红),Yun-Hui Wang(王允辉), and Ting-Ting Wu(武婷婷) Grand canonical Monte Carlo simulation study of hydrogen storage by Li-decorated pha-graphene 2023 Chin. Phys. B 32 066803
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