Citation: 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 Physico-Chimica Sinica, ;2011, 27(12): 2793-2798. doi: 10.3866/PKU.WHXB20112793 shu

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

1.
1. School of Material Science and Engineering, Shenyang Li ng University, Shenyang 110159, P. R. China;
2. Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, P. R. China

Received Date: 20 May 2011
Available Online: 21 September 2011
Fund Project: 辽宁省博士启动基金(20091066)资助项目 (20091066)

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.
- Mg_xTi_(1-x)H₂,
- Crystal structure,
- Pseudopotential plane-wave,
- Stabilization
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沈阳化工大学材料科学与工程学院沈阳 110142