Hydrogen storage in MgH2 matrices:: an ab-initio study of Mg-MgH2 interface

被引：0

作者：

Giusepponi, Simone ^{[1
]}

Celino, Massimo ^{[1
]}

Cleri, Fabrizio ^{[2
]}

Montone, Amelia ^{[1
]}

机构：

[1] ENEA, Ctr Ric Casaccia, CP 2400, I-00100 Rome, Italy

[2] Univ Sci & Tech Lille, CNRS, IEMN, UMR 8520, F-59652 Villeneuve Dascq, France

来源：

THEORY, MODELING AND NUMERICAL SIMULATION OF MULTI-PHYSICS MATERIALS BEHAVIOR | 2008年 / 139卷

关键词：

hydrogen storage; molecular dynamics; ab-initio simulation; magnesium; interface;

D O I：

10.4028/www.scientific.net/SSP.139.23

中图分类号：

O3 [力学];

学科分类号：

08 ; 0801 ;

摘要：

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

引用

页码：23 / +

页数：2

共 14 条

[1]

[Anonymous], 1990, COP MPI FESTK STUTTG

[2] Hydrogen desorption from ball milled MgH2 catalyzed with Fe [J].

Bassetti, A ;

Bonetti, E ;

Pasquini, L ;

Montone, A ;

Grbovic, J ;

Antisari, MV .

EUROPEAN PHYSICAL JOURNAL B, 2005, 43 (01) :19-27

[3] Structure of the high pressure phase γ-MgH2 by neutron powder diffraction [J].

Bortz, M ;

Bertheville, B ;

Böttger, G ;

Yvon, K .

JOURNAL OF ALLOYS AND COMPOUNDS, 1999, 287 (1-2) :L4-L6

[4] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[5] Experimental and theoretical characterization of the 3d-dopants bias on the H Desorption of Mg hydrides [J].

Cleri, F. ;

Celino, M. ;

Montone, A. ;

Bonetti, E. ;

Pasquini, L. .

RESEARCH TRENDS IN CONTEMPORARY MATERIALS SCIENCE, 2007, 555 :349-+

[6] Separable dual-space Gaussian pseudopotentials [J].

Goedecker, S ;

Teter, M ;

Hutter, J .

PHYSICAL REVIEW B, 1996, 54 (03) :1703-1710

[7] First-principles calculations on the stability of Al/TiB2 interface [J].

Han, Yanfeng ;

Dai, Yongbing ;

Shu, Da ;

Wang, Jun ;

Sun, Baode .

APPLIED PHYSICS LETTERS, 2006, 89 (14)

[8] CANONICAL DYNAMICS - EQUILIBRIUM PHASE-SPACE DISTRIBUTIONS [J].

HOOVER, WG .

PHYSICAL REVIEW A, 1985, 31 (03) :1695-1697

[9] Role of organic additives in hydriding properties of Mg-C nanocomposites [J].

Montone, A ;

Grbovic, J ;

Bassetti, A ;

Mirenghi, L ;

Rotolo, P ;

Bonetti, E ;

Pasquini, L ;

Antisari, MV .

CURRENT RESEARCH IN ADVANCED MATERIALS AND PROCESSES, 2005, 494 :137-142

[10] A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE [J].

NOSE, S .

MOLECULAR PHYSICS, 1984, 52 (02) :255-268

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