物理学报2023，Vol.72Issue(15)：36-44,9.DOI:10.7498/aps.72.20230374
P掺杂LiNH2团簇与LiH反应机理的密度泛函理论研究及一种新储放氢机制
Density functional theory on reaction mechanism between p-doped LiNH2 clusters and LiH and a new hydrogen storage and desorption mechanism
摘要
关键词
储氢材料/密度泛函理论/过渡态Key words
hydrogen storage materials/density functional theory/transition states引用本文复制引用
董肖..P掺杂LiNH2团簇与LiH反应机理的密度泛函理论研究及一种新储放氢机制[J].物理学报,2023,72(15):36-44,9.基金项目
新疆维吾尔自治区高校科研计划(批准号:XJEDU2022P094,XJEDU2017S050)资助的课题.Project supported by the Xinjiang Provincial Scientific Research Program of Higher Education of China(Grant Nos.XJEDU2022P094,XJEDU2017S050). （批准号:XJEDU2022P094,XJEDU2017S050）
