Hydrogen Trapping Ability of the Pyridine-Lithium super(+) (1:1) Complex

Theoretical studies have been carried out at different levels of theory to verify the hydrogen adsorption characteristics of pyridine-lithium ion (1:1) complexes. The nature of interactions associated with the bonding between pyridine and lithium as well as that between lithium and adsorbed molecula...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (12), p.3056-3063
Main Authors: Chattaraj, Saparya, Srinivasu, K, Mondal, Sukanta, Ghosh, Swapan K
Format: Article
Language:English
Subjects:
Adsorption
Bonding
Electron density
Evolution
Hydrogen storage
Lithium
Mathematical analysis
Simulation
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Summary:Theoretical studies have been carried out at different levels of theory to verify the hydrogen adsorption characteristics of pyridine-lithium ion (1:1) complexes. The nature of interactions associated with the bonding between pyridine and lithium as well as that between lithium and adsorbed molecular hydrogen is studied through the calculation of electron density and electron-density-based reactivity descriptors. The pyridine-lithium ion complex has been hydrogenated systematically around the lithium site, and each lithium site is found to adsorb a maximum of four hydrogen molecules with an interaction energy of similar to -4.0 kcal/mol per molecule of H sub(2). The fate of the hydrogen adsorbed in a pyridine-lithium ion complex (corresponding to the maximum adsorption) is studied in the course of a 2 ps time evolution through ab initio molecular dynamics simulation at different temperatures. The results reveal that the complex can hold a maximum of four hydrogen molecules at a temperature of 77 K, whereas it can hold only two molecules of hydrogen at 298 K.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp5129029