Issue 29, 2012
From the journal:

Physical Chemistry Chemical Physics

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

Sudip Pan,a   Gabriel Merino*b  and  Pratim K. Chattaraj*a  

* Corresponding authors

a Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, India
E-mail: pkc@chem.iitkgp.ernet.in

b Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida Km. 6 Antigua carretera a Progreso Apdo. Postal 73, Cordemex, Mérida, Yuc., México
E-mail: gmerino@mda.cinvestav.mx

Abstract

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.

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

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Article information

DOI
https://doi.org/10.1039/C2CP40794A
Article type
Paper
Submitted
13 Mar 2012
Accepted
07 Jun 2012
First published
08 Jun 2012

Phys. Chem. Chem. Phys., 2012,14, 10345-10350

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

S. Pan, G. Merino and P. K. Chattaraj, Phys. Chem. Chem. Phys., 2012, 14, 10345 DOI: 10.1039/C2CP40794A

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