文献类型：期刊文献

英文题名：New template for Li and Ca decoration and hydrogen adsorption on graphene-like SiC: A first-principles study

作者：Song, Nahong[1];Wang, Yusheng[2,3,4];Zheng, Yafeng[1];Zhang, Jing[2,5];Xu, Bin[2,5];Sun, Qiang[3,4];Jia, Yu[3,4]

第一作者：宋纳红

通讯作者：Wang, YS[1]

机构：[1]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[2]North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Henan, Peoples R China;[3]Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China;[4]Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Peoples R China;[5]Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China

第一机构：河南财经政法大学计算机与信息工程学院

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Henan, Peoples R China.

年份：2015

卷号：99

起止页码：150-155

外文期刊名：COMPUTATIONAL MATERIALS SCIENCE

收录：;EI(收录号：20150300419873);Scopus(收录号：2-s2.0-84920684982);WOS:【SCI-EXPANDED(收录号:WOS:000349680100020)】；

基金：The work was support by the NSF of China (Grant Nos. 11404112, 11104072) and Research in Cutting-edge Technologies of Zhengzhou (Grant No. 141PRKXF622).

语种：英文

外文关键词：Hydrogen storage; Decoration; SiC sheet

摘要：First principles calculations based on density functional theory are carried out to study the hydrogen storage properties of Li(Ca)-decorated graphene-like monolayer SiC. The present results show that Li(Ca) atoms can be adsorbed stably on both sides of SiC without clustering. The adsorption of H-2 molecules for Li-decorated SiC mainly comes from polarization mechanism, while not only the polarization mechanism but also the orbital hybridization are responsible for holding the H-2 molecules for Ca-decorated SiC. The Li( Ca) decorated on both sides of SiC leads to 6.5 wt% (9.1 wt%) hydrogen storage capacity with desirable adsorption energy, suggesting that the whole system can be an optimal choice for the reversible hydrogen adsorption/desorption at room temperature. (C) 2014 Elsevier B.V. All rights reserved.