物理化学学报2011，Vol.27Issue(12)：2793-2798,6.DOI:10.3866/PKU.WHXB20112793
Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算
First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System
摘要
Abstract
First-principles calculations were performed to determine the equilibrium crystal structures, energetic properties, and stability of Mgx,Ti(1-x)H2 (x=0.25, 0.5, 0.75, 0.875) systems containing different amounts of titanium using the pseudopotential plane-wave method based on density functional theory. The calculation results show that the hydrogen atoms in the MgxTi(1-X)H2 hydrides roughly occupy the tetrahedral interstitial sites. The calculated H -Ti distances are less than the H -Mg distances. This indicates thatTi has a more notable affinity for hydrogen than Mg. The bonding strength of H -Mg is weaker when the Ti atom attracts surrounding hydrogen atoms. The stabilization and dehydrogenation temperatures of the hydrides MgxTi(1-x)H2 are lower than those of MgH2 with an increasing Ti content. This indicates that titanium can reduce the decomposition temperature of the Mgx,Ti(1-x)H2 hydrides and play a significant catalytic role in improving the dehydrogenation dynamic properties of the MgxTi(1-x)H2 hydrides.关键词
MgxTi(1-x)H2/晶体结构/赝势平面波/稳定性Key words
MgxTi(1-x)H2/ Crystal structure/ Pseudopotential plane-wave/ Stabilization分类
化学化工引用本文复制引用
杜晓明,李武会,黄勇,吴尔冬..Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算[J].物理化学学报,2011,27(12):2793-2798,6.基金项目
辽宁省博士启动基金(20091066)资助项目 （20091066）
