Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算
Alternative TitleFirst-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System
杜晓明; 李武会; 黄勇; 吴尔冬
Source Publication物理化学学报
Abstract采用基于密度泛函理论的第一性原理赝势平面波方法计算了不同Ti 含量的MgxTi(1-x)H2 (x=0.25,0.5,0.75,0.875)体系的平衡晶格结构、总能量及稳定性.结果表明:氢原子在晶胞中的位置接近于四面体间隙位置; H―Ti 原子间距小于H―Mg原子间距,表明Ti 较Mg具有更强的"亲氢性",Ti 原子在吸引周围H原子的同时削弱了H―Mg键的强度; 随Ti 含量的增加,体系的稳定性和脱氢温度均降低,且MgxTi(1-x)H2体系与MgH2相比,稳定性更差,脱氢温度更低,表明Ti 可降低MgxTi(1-x)H2体系的分解温度并加速其脱氢动力学过程,表现出脱氢催化活性.
Other AbstractFirst-principles calculations were performed to determine the equilibrium crystal structures, energetic properties, and stability of MgxTi(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 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 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 MgxTi(1-x)H2 hydrides and play a significant catalytic role in improving the dehydrogenation dynamic properties of the MgxTi(1-x)H2 hydrides.
KeywordMgxTi(1-x)H2 晶体结构 赝势平面波 稳定性
Indexed ByCSCD
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Cited Times:2[CSCD]   [CSCD Record]
Document Type期刊论文
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GB/T 7714
杜晓明,李武会,黄勇,等. 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,2011,27.0(012):2793-2798.
APA 杜晓明,李武会,黄勇,&吴尔冬.(2011).Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算.物理化学学报,27.0(012),2793-2798.
MLA 杜晓明,et al."Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算".物理化学学报 27.0.012(2011):2793-2798.
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