First-principles investigation of sodium and lithium alloyed alanates

被引：8

作者：

Ma, Zhu ^{[1
]}

Chou, M. Y. ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2009年 / 479卷 / 1-2期

关键词：

Hydrogen storage materials; Crystal structure; Phase interpolation; First-principles calculation; HYDROGEN-STORAGE MATERIALS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; NEUTRON-DIFFRACTION; CRYSTAL-STRUCTURE; X-RAY; HYDRIDES; FORMALISM; METALS;

D O I：

10.1016/j.jallcom.2009.01.025

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a first-principles investigation to study the possible alloy phases of sodium and lithium alanates. Structural and energetics properties of alloy systems Na1-xLixAlH4 and Na3(1-x)Li3xAlH6 are studied via phase interpolation. Alloy system Na1-xLixAlH4 is found to have a small mixing energy (<5 kj/mol). The equilibrium structure undergoes a transition from a tetragonal structure to a monoclinic structure between x = 0.25 and 0.5. Within each structure the cell volume decreases with increasing x, which can be explained by Li having a smaller ion size than Na. Alloy system Na3(1-x)Li3xAlH6 is also studied, and one intermediate composition Na2LiAlH6 is found to be stable in agreement with experimental findings. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：678 / 683

页数：6

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