Lithium calcium imide [Li2Ca(NH)2] for hydrogen storage:: Structural and thermodynamic properties

被引：17

作者：

Bhattacharya, S. ^{[1
]}

Wu, Guotao ^{[2
]}

Ping, Chen ^{[2
]}

Feng, Y. P. ^{[2
]}

Das, G. P. ^{[1
]}

机构：

[1] Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India

[2] Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2008年 / 112卷 / 36期

关键词：

D O I：

10.1021/jp8020563

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：

In an attempt to tailor the dehydrogenation temperature of lithium imides, we have investigated the ternary imide Li2Ca(NH)(2), which crystallizes in a structure (space group P3m1) different from that of Li2M-(NH)(2) (space group Iba2). First-principles density functional calculations yield the stable ground-state structure along with the correct hydrogen positions. Compared with the structural and thermodynamic data of the pure lithium imides, those Ca or Mg partially Substituted ternary imides show decreased reaction enthalpies as well as dehydrogenation temperatures.

引用

页码：11381 / 11384

页数：4

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