文献类型：期刊文献

英文题名：Ultra-high hydrogen storage capacity of Li-decorated graphyne: A first-principles prediction

作者：Zhang, Hongyu[2];Zhao, Mingwen[1,3];Bu, Hongxia[1,3];He, Xiujie[1,3];Zhang, Meng[2];Zhao, Lixia[2];Luo, Youhua[2]

机构：[1]Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China;[2]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[3]Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China

年份：2012

卷号：112

期号：8

外文期刊名：JOURNAL OF APPLIED PHYSICS

收录：;EI(收录号：20124515653655);WOS:【SCI-EXPANDED(收录号:WOS:000310597500105)】；

基金：This work is supported by the National Natural Science Foundation of China (No. 10974119), the Natural Science Fund for Distinguished Young Scholars of Shandong Province (No. JQ201001), and the Exploratory Research Foundation of University (Grant No. WM. 1114055).

语种：英文

外文关键词：Adsorption - Atoms - Calculations - Carbon - Charge transfer - Molecules

摘要：Graphyne, consisting of sp- and sp(2)-hybridized carbon atoms, is a new member of carbon allotropes which has a natural porous structure. Here, we report our first-principles calculations on the possibility of Li-decorated graphyne as a hydrogen storage medium. We predict that Li-doping significantly enhances the hydrogen storage ability of graphyne compared to that of pristine graphyne, which can be attributed to the polarization of H-2 molecules induced by the charge transfer from Li atoms to graphyne. The favorite H-2 molecules adsorption configurations on a single side and on both sides of a Li-decorated graphyne layer are determined. When Li atoms are adsorbed on one side of graphyne, each Li can bind four H-2 molecules, corresponding to a hydrogen storage capacity of 9.26 wt. %. The hydrogen storage capacity can be further improved to 15.15wt. % as graphyne is decorated by Li atoms on both sides, with an optimal average binding energy of 0.226 eV/H-2. The results show that the Li-decorated graphyne can serve as a high capacity hydrogen storage medium. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4759235]