Toward analyzing some neutral and cationic boron–lithium clusters (BxLiy x = 2–6; y = 1, 2) as effective hydrogen storage materials: A conceptual density functional study
✍ Scribed by Sateesh Bandaru; Arindam Chakraborty; Santanab Giri; Pratim K. Chattaraj
- Book ID
- 104577193
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 241 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Abstract
The ability of neutral and cationic B__~x~Li~y~__ (x = 2–6; y = 1, 2) systems as effective hydrogen‐trapping materials are investigated at the MP2 level of theory using the 6‐311+G(d, p) basis set. The different conceptual DFT‐based global and local reactivity descriptors and the associated electronic structure principles provide invaluable insights toward assessing the utility of the boron–lithium clusters in trapping molecular hydrogen. A consistent thermodynamic spontaneity of the allied H~2~‐binding reactions along with a favorable decrease in the average dissociative chemisorption energies invokes the plausible usage of these cluster motifs for hydrogen loading in practice. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011