Electronic structure of the complex hydride NaAlH4 -: art. no. 155103

被引：63

作者：

Aguayo, A ^{[1
]}

Singh, DJ ^{[1
]}

机构：

[1] USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.69.155103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density-functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of solid-state effects in this material. The relaxed hydrogen positions in NaAlH4 are in good agreement with the recent experiment. The electronic structure of AlH3 is also ionic. Implications for the binding of complex hydrides are discussed.

引用

页码：155103 / 1

页数：5

共 37 条

[1] Phase changes and hydrogen release during decomposition of sodium alanates [J].

Balogh, MP ;

Tibbetts, GG ;

Pinkerton, FE ;

Meisner, GP ;

Olk, CH .

JOURNAL OF ALLOYS AND COMPOUNDS, 2003, 350 (1-2) :136-144

[2]

Belskii V.K., 1982, ACTA CRYSTALLOGR B, V38, P1254

[3]

Blaha P., 2001, COMPUTER CODE WIEN2K

[4] 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

[5] Investigation of hydrogen discharging and recharging processes of Ti-doped NaAlH4 by X-ray diffraction analysis (XRD) and solid-state NMR spectroscopy [J].

Bogdanovic, B ;

Felderhoff, M ;

Germann, M ;

Härtel, M ;

Pommerin, A ;

Schüth, F ;

Weidenthaler, C ;

Zibrowius, B .

JOURNAL OF ALLOYS AND COMPOUNDS, 2003, 350 (1-2) :246-255

[6] Metal-doped sodium aluminium hydrides as potential new hydrogen storage materials [J].

Bogdanovic, B ;

Brand, RA ;

Marjanovic, A ;

Schwickardi, M ;

Tölle, J .

JOURNAL OF ALLOYS AND COMPOUNDS, 2000, 302 (1-2) :36-58

[7] Improved hydrogen storage properties of Ti-doped sodium alanate using titanium nanoparticles as doping agents [J].

Bogdanovic, B ;

Felderhoff, M ;

Kaskel, S ;

Pommerin, A ;

Schlichte, K ;

Schüth, F .

ADVANCED MATERIALS, 2003, 15 (12) :1012-+

[8] The structure of Li3AlD6 [J].

Brinks, HW ;

Hauback, BC .

JOURNAL OF ALLOYS AND COMPOUNDS, 2003, 354 (1-2) :143-147

[9] ORIGIN OF FERROELECTRICITY IN PEROVSKITE OXIDES [J].

COHEN, RE .

NATURE, 1992, 358 (6382) :136-138

[10] First principles investigations of complex hydrides AMH4 and A3MH6 (A = Li, Na, K, M = B, Al, Ga) as hydrogen storage systems [J].

de Dompablo, MEAY ;

Ceder, G .

JOURNAL OF ALLOYS AND COMPOUNDS, 2004, 364 (1-2) :6-12

← 1 2 3 4 →