The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems

被引：77

作者：

Pan, Sudip ^{[2
,3
]}

Merino, Gabriel ^{[1
]}

Chattaraj, Pratim K. ^{[2
,3
]}

机构：

[1] Ctr Invest Estudios Avanzados, Dept Fis Aplicada, Merida 97310, Yuc, Mexico

[2] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India

[3] Indian Inst Technol, Ctr Theoret Studies, Kharagpur 721302, W Bengal, India

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 29期

关键词：

STORAGE MATERIALS; MOLECULAR-HYDROGEN; AB-INITIO; DENSITY; CARBON; ADSORPTION; CAPACITY; CATALYST;

D O I：

10.1039/c2cp40794a

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：

Prompted by the stability of some lithium decorated star-like clusters and super-alkali systems, their hydrogen trapping potential is assessed at the M06/6-311+G(d,p) and the M052X/6-311+G(d) levels, respectively. The effect of an applied electric field is also analyzed. Most of these systems are found to have the potential to become effective hydrogen storage materials with high gravimetric weight percent owing to the charges on the Li centers. The presence of an external electric field improves the situation.

引用

页码：10345 / 10350

页数：6

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