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钇覆盖Si@Al12团簇的贮氢性能
引用本文:黄海深,王小满,赵冬秋,伍良福,黄晓伟,李蕴才.钇覆盖Si@Al12团簇的贮氢性能[J].物理学报,2012,61(7):73101-073101.
作者姓名:黄海深  王小满  赵冬秋  伍良福  黄晓伟  李蕴才
作者单位:1. 河南大学特种功能材料教育部重点实验室, 开封 475004; 2. 海口经济学院基础课部, 海口 571127
基金项目:国家自然科学基金(批准号: 10904031)资助的课题.
摘    要:利用密度泛函理论系统地研究了YmSi@Al12 (m=1—3)团簇及其贮氢性质. 结果表明, 在所研究的尺度范围内, 钇原子未在Si@Al12团簇上团聚; 每个钇原子按18电子规则吸附氢分子, 其中Y3Si@Al12团簇可以吸附16个完整氢分子, 贮氢质量分数为5.0 %, 平均吸附能处于0.324—0.527 eV之间, 较为理想的吸附能说明在室温条件下吸氢和脱氢是可行的.

关 键 词:YmSi@Al12团簇  吸附能  密度泛函理论  贮氢材料
收稿时间:2011-04-28

Hydrogen storage capacity of Y-coated Si@Al12 clusters
Huang Hai-Shen,Wang Xiao-Man,Zhao Dong-Qiu,Wu Liang-Fu,Huang Xiao-Wei,Li Yun-Cai.Hydrogen storage capacity of Y-coated Si@Al12 clusters[J].Acta Physica Sinica,2012,61(7):73101-073101.
Authors:Huang Hai-Shen  Wang Xiao-Man  Zhao Dong-Qiu  Wu Liang-Fu  Huang Xiao-Wei  Li Yun-Cai
Institution:1 (Key Laboratory for Special Functional Materials of Ministry of Education, Henan University, Kaifeng 475004, China; 2. Department of Basic Course, Haikou College of Economics, Haikou 571127, China
Abstract:The adsorption property of hydrogen molecules on YmSi@Al12 (m=1—3) cluster is investigated using the density functional theory. The results show that yttrium atoms do not suffer from clustering on the Si@Al12 cluster. The 18-electron rule can be used to design these systems, and Si@Al12 cluster coated with three yttrium atoms can adsorb 16 H2 molecules with a gravimetric density of up to 5.0 wt%. The calculated adsorption energy of 0.324-0.527 eV/H2 molecule is suited for reversible hydrogen storage in near-ambient conditions.
Keywords:YmSi@Al12 clusters  adsorption energy  density functional theory  hydrogen storage medium
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