First-principles study of Ti-doped sodium alanate surfaces -: art. no. 103109

被引：55

作者：

Iñiguez, J

Yildirim, T

机构：

[1] Natl Inst Stand & Technol, NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA

[2] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA

来源：

APPLIED PHYSICS LETTERS | 2005年 / 86卷 / 10期

关键词：

D O I：

10.1063/1.1881787

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate (NaAlH4), which allows one to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays on the surface, substitutes for Na, and attracts a large number of H atoms to its vicinity. Molecular dynamics simulations suggest that the most likely product of the Ti doping is the formation of H-rich TiAln(n > 1) compounds on the surface, and hint at the mechanism by which Ti enhances the reaction kinetics of NaAlH4. (c) 2005 American Institute of Physics.

引用

收藏

页码：1 / 3

页数：3

相关论文

共 17 条

[1] Electronic structure of the complex hydride NaAlH4 -: art. no. 155103 [J].

Aguayo, A ;

Singh, DJ .

PHYSICAL REVIEW B, 2004, 69 (15) :155103-1

[2] Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials [J].

Bogdanovic, B ;

Schwickardi, M .

JOURNAL OF ALLOYS AND COMPOUNDS, 1997, 253 (1-2) :1-9

[3] Structural stability of one-dimensional long-period structures in the TiAl3 compound [J].

Colinet, C ;

Pasturel, A .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (26) :6713-6727

[4] X-ray absorption study of Ti-activated sodium aluminum hydride [J].

Graetz, J ;

Reilly, JJ ;

Johnson, J ;

Ignatov, AY ;

Tyson, TA .

APPLIED PHYSICS LETTERS, 2004, 85 (03) :500-502

[5] The effects of titanium precursors on hydriding properties of alanates [J].

Gross, KJ ;

Majzoub, EH ;

Spangler, SW .

JOURNAL OF ALLOYS AND COMPOUNDS, 2003, 356 :423-428

[6] Catalyzed alanates for hydrogen storage [J].

Gross, KJ ;

Thomas, GJ ;

Jensen, CM .

JOURNAL OF ALLOYS AND COMPOUNDS, 2002, 330 :683-690

[7] Structure and hydrogen dynamics of pure and Ti-doped sodium alanate -: art. no. 060101 [J].

Iñiguez, J ;

Yildirim, T ;

Udovic, TJ ;

Sulic, M ;

Jensen, CM .

PHYSICAL REVIEW B, 2004, 70 (06) :060101-1

[8] Kinetic study and determination of the enthalpies of activation of the dehydrogenation of titanium- and zirconium-doped NaAlH4 and Na3AlH6 [J].

Kiyobayashi, T ;

Srinivasan, SS ;

Sun, DL ;

Jensen, CM .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (39) :7671-7674

[9] Electronic structure and Rietveld refinement parameters of Ti-doped sodium alanates [J].

Ozolins, V ;

Majzoub, EH ;

Udovic, TJ .

JOURNAL OF ALLOYS AND COMPOUNDS, 2004, 375 (1-2) :1-10

[10] ITERATIVE MINIMIZATION TECHNIQUES FOR ABINITIO TOTAL-ENERGY CALCULATIONS - MOLECULAR-DYNAMICS AND CONJUGATE GRADIENTS [J].

PAYNE, MC ;

TETER, MP ;

ALLAN, DC ;

ARIAS, TA ;

JOANNOPOULOS, JD .

REVIEWS OF MODERN PHYSICS, 1992, 64 (04) :1045-1097