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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
Author(s) -
Bandaru Sateesh,
Chakraborty Arindam,
Giri Santanab,
Chattaraj Pratim K.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23055
Subject(s) - hydrogen , lithium (medication) , chemistry , cationic polymerization , chemisorption , boron , cluster (spacecraft) , basis set , reactivity (psychology) , electronic structure , computational chemistry , atomic physics , crystallography , density functional theory , adsorption , physics , organic chemistry , medicine , alternative medicine , pathology , computer science , programming language , endocrinology
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