Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算
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....
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Published in | 物理化学学报 Vol. 27; no. 12; pp. 2793 - 2798 |
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Main Author | |
Format | Journal Article |
Language | Chinese |
Published |
沈阳理工大学材料科学与工程学院,沈阳,110159%中国科学院金属研究所,沈阳,110016
2011
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Subjects | |
Online Access | Get full text |
ISSN | 1000-6818 |
DOI | 10.3866/PKU.WHXB20112793 |
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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. |
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AbstractList | O641%TF123.7; 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. 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. |
Author | 杜晓明 李武会 黄勇 吴尔冬 |
AuthorAffiliation | 沈阳理工大学材料科学与工程学院,沈阳110159 中国科学院金属研究所,沈阳110016 |
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Author_FL | DU Xiao-Ming LI Wu-Hui HUANG Yong WU Er-Dong |
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Copyright | Copyright © Wanfang Data Co. Ltd. All Rights Reserved. |
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DocumentTitleAlternate | First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System |
DocumentTitle_FL | First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System |
EndPage | 2798 |
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Keywords | 赝势平面波 晶体结构 MgxTi(1-x)H2 稳定性 |
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Notes | 11-1892/06 First-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 |
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PublicationYear | 2011 |
Publisher | 沈阳理工大学材料科学与工程学院,沈阳,110159%中国科学院金属研究所,沈阳,110016 |
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Snippet | 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... O641%TF123.7; 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:... |
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StartPage | 2793 |
SubjectTerms | MgxTi(1-x)H2 晶体结构 稳定性 赝势平面波 |
Title | Mg-Ti-H 体系晶体结构与相稳定性的第一性原理计算 |
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