高等学校化学学报2013，Vol.34Issue(8)：1929-1935,7.DOI:10.7503/cjcu20130177
Mg取代对LiBH4(010)面结构和储氢性能的影响
Effects of Mg Substitution on Structure and Hydrogen Storage of LiBH4 (010) Surface
摘要
Abstract
The geometry,electronic structure,dehydrogenation energy and hydrogen atom migration on the clean and Mg doped LiBH4 (010) surfaces were studied with first-principles calculations based on density functional theory(DFT).The lengths of B-H bond increase,and H atoms are easy to dissociate.Based on the H1 vacancy,we found that the presence of H vacancy is helpful to the formation of other kinds of H vacancy.Electronic structure reveals that the B-H bonds are weakened.By calculating the diffusion pathway of H atom from one [BH4] to the nearby [BH4] on the clean and Mg doped LiBH4(010) surfaces,we find that the migration barrier energy comes down from 4.03 eV to 3.09 eV.This indicates that the H atoms are easier to diffuse on the Mg doped LiBH4(010) surface.关键词
LiBH4/储氢/脱氢/扩散/第一性原理Key words
LiBH4/ Hydrogen storage/ Dehydrogenation/ Diffusion/ First-principle calculation分类
化学化工引用本文复制引用
巩雪敬,成丽苹,许保恩,曾艳丽,李晓艳,孟令鹏..Mg取代对LiBH4(010)面结构和储氢性能的影响[J].高等学校化学学报,2013,34(8):1929-1935,7.基金项目
国家自然科学基金(批准号:21171047,21102033)、河北省自然科学基金(批准号:B2011205058)和河北省教育厅基金(批准号:ZD2010126,ZH2012106)资助. （批准号:21171047,21102033）
