Bandaru, Sateesh ; Chakraborty, Arindam ; Giri, Santanab ; Chattaraj, Pratim K. (2011) Toward analyzing some neutral and cationic boron-lithium clusters (B x Li y x = 2-6; y = 1, 2) as effective hydrogen storage materials: A conceptual density functional study International Journal of Quantum Chemistry, 112 (3). pp. 695-702. ISSN 00207608
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Official URL: http://doi.org/10.1002/qua.23055
Related URL: http://dx.doi.org/10.1002/qua.23055
Abstract
The ability of neutral and cationic BxLiy (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 H2-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.
Item Type: | Article |
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Source: | Copyright of this article belongs to John Wiley & Sons, Inc. |
ID Code: | 133825 |
Deposited On: | 30 Dec 2022 09:41 |
Last Modified: | 30 Dec 2022 09:41 |
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