| 引用本文格式: Ren Juan,Shi Wen-Ting,Jia Ruo-Lan,Wu Han,Liu Ping-Ping. Hydrogen storage in La intercalated graphene/MoS2 layers [J]. J. At. Mol. Phys., 2024, 41(3): 032005 (in Chinese) [任娟,师文婷,贾若兰,武汉,刘平平. La内嵌 graphene/MoS2层的储氢性能研究 [J]. 原子与分子物理学报, 2024, 41(3): 032005] |
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| La内嵌 graphene/MoS2层的储氢性能研究 |
| Hydrogen storage in La intercalated graphene/MoS2 layers |
| 摘要点击 100 全文点击 20 投稿时间：2022-10-15 修订日期：2022-11-08 |
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| DOI编号
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| 中文关键词
储氢 graphene/MoS2异质结 密度泛函理论 |
| 英文关键词
hydrogen storage graphene/MoS2 heterostructure DFT |
| 基金项目
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| 中文摘要
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| 运用密度泛函理论研究了La内嵌graphene/MoS2层的储氢性能. 由于La的内嵌graphene/MoS2异质结的层间距被拉大.详细研究了氢气分子在La内嵌的graphene/MoS2结构上的吸附行为.结果表明，一个La原子最多可以吸附六个氢气分子，采用GGA/PBE泛函计算得到氢气分子的平均吸附能为0.198 eV. 合适的吸附能使得设计材料能够在温和条件下实现可逆存储.重要的是，La原子能够分散地内嵌在graphene/MoS2异质结中，这将为氢气分子提供更多吸附位. 研究表明理论上预测La内嵌graphene/MoS2材料是一种潜在的储氢材料. |
| 英文摘要
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| Hydrogen storage in La intercalated graphene/MoS2 layers were investigated via density functional theory (DFT) calculations. The interlayer distance of the graphene/MoS2 heterostructure expands by the insertion of La. We systematically investigate the hydrogen adsorption behaviors on La intercalated graphene/MoS2 system. The results show that a maximum of six hydrogen molecules can bind to single La atom. The calculated average adsorption energy of each H2 molecule is approximately 0.198 eV with GGA/PBE functional. Appropriate hydrogen adsorption energy can achieve the reversible storage of hydrogen under ambient conditions. What’s more, La atoms can be dispersedly embedded to the graphene/MoS2 heterstructure. This means that more and more adsorption sites will be provided to hydrogen storage. This study shows that La intercalated graphene/MoS2 layers can be used as a promising hydrogen material by theoretical predictions. |
