原子与分子物理学报2024，Vol.41Issue(3)：91-97,7.DOI:10.19855/j.1000-0364.2024.032005
La内嵌graphene/MoS2层的储氢性能研究
Hydrogen storage in La intercalated graphene/MoS2 layers
摘要
Abstract
Hydrogen storage in La intercalated graphene/MoS2 layers was investigated via density functional theo-ry(DFT)calculations.The interlayer distance of the graphene/MoS2 heterostructure expands due to 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 hydro-gen 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 adsorp-tion 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.关键词
储氢/graphene/MoS2异质结/密度泛函理论Key words
Hydrogen storage/Graphene/MoS2 heterostructure/DFT分类
数理科学引用本文复制引用
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):91-97,7.基金项目
国家级大学生创新创业训练计划项目(202110702017) （202110702017）
陕西省自然科学基础研究计划项目(2022JM-041) （2022JM-041）
