文献类型：期刊文献

英文题名：Ultrahigh-Capacity Molecular Hydrogen Storage of a Lithium-Decorated Boron Monolayer

作者：Li, Jiling[1];Zhang, Hongyu[2];Yang, Guowei[1]

机构：[1]Sun Yat Sen Univ, State Key Lab Optoelect Mat & Technol, Nanotechnol Res Ctr, Sch Mat Sci & Engn,Sch Phys & Engn, Guangzhou 510275, Guangdong, Peoples R China;[2]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2015

卷号：119

期号：34

起止页码：19681

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20153601232568);WOS:【SCI-EXPANDED(收录号:WOS:000360415700015)】；

基金：The National Basic Research Program of China (2014CB931700) and State Key Laboratory of Optoelectronic Materials and Technologies supported this work and partially by Shanghai Supercomputer Center.

语种：英文

外文关键词：Molecules - Charge transfer - Hydrogen storage - Boron - Electric fields - Lithium - Atoms - Binding energy

摘要：Recently, a novel boron monolayer with the "hexagon holes" density of eta = 1/8 was repeatedly predicted to be the most stable boron sheet in different literatures. Its fascinating porous characteristic structure and sufficient surface space seem attractive and motivate researchers to perform further investigation about it. Herein, we demonstrated that the Li-decorated 1/8-boron monolayer is a kind of ultrahigh capacity hydrogen storage medium. We also established that Li atoms can be attached above the centers of the hexagonal holes in the novel 1/8-boron monolayer due to the charge transfer from Li atoms to boron atoms, and the electric field induced by the positive charged Li atoms attracts and polarizes the H-2 molecules and makes the binding strong enough for potential applications to store H-2 molecules but not dissociate them. Detailed calculations showed that the two-sided Li-decorated 1/8-boron monolayer has an ultrahigh hydrogen storage capacity averagely to bind up to four H-2 molecules for each Li atom with an ideal binding energy of 0.23 eV/H-2, which is just in the ideal binding energy scope (0.2-0.4 eV/H-2) for reversible hydrogen storage and corresponding to a hydrogen uptake of 15.26 wt %. These findings suggested a possible method of engineering a new structure for ultrahigh-capacity hydrogen storage materials with the reversible adsorption and desorption of hydrogen molecules, and they were expected to motivate an active line of experimental efforts.