Electronic structures and thermodynamic stabilities of aluminum-based deuterides from first principles calculations

doi:10.1088/1674-1056/20/1/017102

Abstract The alanates (complex aluminohydrides) have relatively high gravimetric hydrogen densities and are among the most promising solid-state hydrogen-storage materials. In this work, the electronic structures and the formation enthalpies of seven typical aluminum-based deuterides have been calculated by the plane-wave pseudopotential method, these being AlD₃, LiAlD₄, Li₃AlD₆, BaAlD₅, Ba₂AlD₇, LiMg(AlD₄)₃ and LiMgAlD₆. The results show that all these compounds are large band gap insulators at 0 K with estimated band gaps from 2.31 eV in AlD₃ to 4.96 eV in LiMg(AlD₄)₃. The band gaps are reduced when the coordination of Al varies from 4 to 6. Two peaks present in the valence bands are the common characteristics of aluminum-based deuterides containing AlD₄ subunits while three peaks are the common characteristics of those containing AlD₆ subunits. The electronic structures of these compounds are determined mainly by aluminum deuteride complexes (AlD₄ or AlD₆) and their mutual interactions. The predicted formation enthalpies are presented for the studied aluminum-based deuterides.

Keywords: hydrogen storage material complex aluminohydrides electronic structures density functional theory

Received: 12 May 2010
Revised: 14 September 2010
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)
	71.20.Dg	(Alkali and alkaline earth metals)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 20971114).

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Ye Xiao-Qiu(叶小球), Luo De-Li(罗德礼), Sang Ge(桑革), and Ao Bing-Yun(敖冰云) Electronic structures and thermodynamic stabilities of aluminum-based deuterides from first principles calculations 2011 Chin. Phys. B 20 017102

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Electronic structures and thermodynamic stabilities of aluminum-based deuterides from first principles calculations

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