摘要
采用杂化密度泛函理论(DFT)的B3LYP方法,在6-311++G(d,p)基组水平上对Li3O^0,+超碱团簇的几何结构和稳定性进行理论计算,并研究了Li3O^+团簇的储氢性能。结果表明,Li3O^+团簇结构相比中性Li3O团簇结构的动力学稳定性要高。氢分子在Li3O^+团簇表面能以介于物理吸附与化学吸附之间的形式吸附,每个Li原子最多可以有效吸附三个H2,储氢质量分数可达33.01 wt%。H2分子在Li3O^+团簇表面的平均吸附能范围为1.959~3.591 kCal/mol,该吸附能满足在近室温条件下可逆吸放氢反应的热力学要求。
The B3LYP method of hybrid density functional theory(DFT)is used to calculate the geometry structures,electronic properties of Li3O^+and neutral Li3O clusters on the 6-311++G(d,p)basis set.The theoretical results show that the Li3O^+cluster has higher kinetic stability than that of neutral one,and hydrogen molecules on the surface of Li3O^+cluster can be adsorbed in the form between physical adsorption and chemical adsorption.Each Li atom can effectively adsorb up to three H2,and with a mass hydrogen storage fractionof 33.01wt%.The average adsorption energy of H2 molecules on the surface of Li3O^+cluster ranges from 1.959 to 3.591 kCal/mol,which can meet the thermodynamic requirements of reversible hydrogen absorption and desorption reaction at or near room temperature.
作者
甘雅玲
刘婷婷
徐丝雨
康闽
阮文
GAN Ya-ling;LIU Ting-ting;XU Si-yu;KANG Min;RUAN Wen(College of Mathematics and Physics,Jinggangshan University,Ji’an,jiangxi 343009,China)
出处
《井冈山大学学报（自然科学版）》
2020年第6期10-14,共5页
Journal of Jinggangshan University (Natural Science)
基金
国家自然科学基金项目(11364023)
江西省自然科学基金项目(20171BAB201020)
江西省教育厅科技计划项目(GJJ190559)
江西省大学生创新创业训练计划项目(S202010419042)
2019年井冈山大学校级大学生创新创业训练计划项目(2019-67)。
关键词
超碱团簇
密度泛函理论(DFT)
吸附能
储氢
superalkali cluster
density functional theory(DFT)
adsorption energy
hydrogen storage
