Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算

doi:10.3866/PKU.WHXB20112793

Abstract

Abstract: First-principles calculations were performed to determine the equilibrium crystal structures, energetic properties, and stability of Mg_xTi_(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 Mg_xTi_(1-x)H₂ hydrides roughly occupy the tetrahedral interstitial sites. The calculated H―Ti distances are less than the H―Mg distances. This indicates that Ti 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 Mg_xTi_(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 Mg_xTi_(1-x)H₂ hydrides and play a significant catalytic role in improving the dehydrogenation dynamic properties of the Mg_xTi_(1-x)H₂ hydrides.

Key words: Mg_xTi_(1-x)H₂, Crystal structure, Pseudopotential plane-wave, Stabilization

DU Xiao-Ming, LI Wu-Hui, HUANG Yong, WU Er-Dong. First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System[J]. Acta Phys. -Chim. Sin. 2011, 27(12), 2793-2798. doi: 10.3866/PKU.WHXB20112793

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First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System

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