文献类型：期刊文献

英文题名：First-principles study of hydrogen storage on Ti (Sc)-decorated boron-carbon-nitride sheet

作者：Song, Nahong[2];Wang, Yusheng[1,3];Sun, Qiang[1];Jia, Yu[1]

第一作者：宋纳红

通讯作者：Jia, Y[1]

机构：[1]Zhengzhou Univ, Sch Phys & Engn, Ctr Clean Energy & Quantum Struct, Zhengzhou 450052, Henan, Peoples R China;[2]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450002, Peoples R China;[3]N China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Henan, Peoples R China

第一机构：Zhengzhou Univ, Sch Phys & Engn, Ctr Clean Energy & Quantum Struct, Zhengzhou 450052, Henan, Peoples R China

通讯机构：[1]corresponding author), Zhengzhou Univ, Sch Phys & Engn, Ctr Clean Energy & Quantum Struct, Zhengzhou 450052, Henan, Peoples R China.

年份：2012

卷号：263

起止页码：182-186

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20124815712396);Scopus(收录号：2-s2.0-84869489007);WOS:【SCI-EXPANDED(收录号:WOS:000311217500030)】；

基金：The work was support partly by the NSF of China (Grant Nos. 10974182, 10874154), partly by Innovation Scientists and Technicians Troop Construction Projects (ISTTCP) of Henan Province, and partly by Program for Science and Technology Innovation Talents in University (HASTIT) of Henan Province. The calculations were performed on the High Performance Clusters of Zhengzhou University.

语种：英文

外文关键词：Hydrogen storage; Adsorption energy; Nanostructure

摘要：Ab initio first-principles calculations are carried out to investigate Ti (Sc)-decorated two-dimensional boron-carbon-nitride (BC2N) sheets for their application as hydrogen storage materials. The results show that with four H-2 molecules attached to per metal atom the Ti (Sc)-decorated BC2N can store up to 7.6 wt% (7.8 wt%) of hydrogen in molecular form. The Kubas interaction and the polarization mechanism lead to the adsorption energy within the range of 0.4-0.56 eV/H-2 (0.13-0.27 eV/H-2), which is suitable for ambient temperature hydrogen storage. (C) 2012 Elsevier B. V. All rights reserved.