Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures

被引：112

作者：

Siegel, Donald J. ^{[1
]}

Wolverton, C. ^{[1
]}

Ozolins, V. ^{[2
]}

机构：

[1] Ford Motor Co, MD1170 RIC, Dearborn, MI 48121 USA

[2] Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.76.134102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We propose a set of thermodynamic guidelines aimed at facilitating more robust screening of hydrogen-storage reactions. The utility of the guidelines is illustrated by reassessing the validity of reactions recently proposed in the literature and through vetting a list of more than 20 candidate reactions based on destabilized LiBH4 and Ca(BH4)(2) borohydrides. Our analysis reveals several reactions having both favorable thermodynamics and relatively high hydrogen densities (ranging from 5 to 9 wt % H-2 and 85 to 100 g H-2/l), and it demonstrates that chemical intuition alone is not sufficient to identify valid reaction pathways.

引用

页数：6

共 32 条

[1] Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage [J].