Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics

被引：25
|
作者：
Grau-Crespo, R. [1 ]
Smith, K. C. [2 ,3 ]
Fisher, T. S. [2 ,3 ]
de Leeuw, N. H. [1 ]
Waghmare, U. V. [4 ]
机构：
[1] UCL, Dept Chem, London WC1H 0AJ, England
[2] Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA
[3] Purdue Univ, Birck Nanotechnol Ctr, W Lafayette, IN 47907 USA
[4] Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka, India
来源：
PHYSICAL REVIEW B | 2009年 / 80卷 / 17期
基金：
美国国家科学基金会; 英国工程与自然科学研究理事会;
关键词：
ab initio calculations; hydrogen; hydrogen storage; magnesium compounds; statistical mechanics; thermodynamics; vacancies (crystal); AUGMENTED-WAVE METHOD; MAGNESIUM HYDRIDE; KINETICS; STORAGE; SURFACE; FESBO4; SYSTEM;
D O I：
10.1103/PhysRevB.80.174117
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Ab initio calculations and statistical mechanics are combined to elucidate the thermodynamics of H vacancies in MgH2. A general method based on a grand-canonical ensemble of defect configurations is presented to model the exchange of hydrogen between crystalline MgH2 and gas-phase H-2. We find that, even at the lowest hydrogen partial pressures at which the hydride phase is stable, MgH2 is capable of accommodating only very small concentrations of hydrogen vacancies. These vacancies are mainly isolated rather than forming clusters, contrary to what is expected from a simple energetic analysis.
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页数：6
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