Role of Lithium Decoration on Hydrogen Storage Potential

Authors

  • Sudip Pan Indian Institute of Technology
  • Pratim K. Chattaraj Indian Institute of Technology

DOI:

https://doi.org/10.29356/jmcs.v56i3.284

Keywords:

Hydrogen Storage, Conceptual DFT, Hardness, Electrophilicity, NICS, Aromaticity

Abstract

Hydrogen storage potential of two sets of lithium containing systems, viz., Li-doped borazine derivatives and various bondstretch isomers of Li3Al4 - is studied at the B3LYP/6-311+G(d) level of theory occasionally supplemented by the results from the associated MP2/6-31+G(d) calculations. Negative values of interaction energy, reaction enthalpy, reaction electrophilicity, and desorption energies for the gradual hydrogen-trapping processes justify the efficacy of these systems as the hydrogen storage material. Presence of Li as well as aromaticity improves the situation. Various conceptual density functional theory based reactivity descriptors like electronegativity, hardness, and electrophilicity and the associated electronic structure principles such as the principles of maximum hardness and minimum electrophilicity lend additional support

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Author Biographies

Sudip Pan, Indian Institute of Technology

Department of Chemistry and Center for Theoretical Studies

Pratim K. Chattaraj, Indian Institute of Technology

Department of Chemistry and Center for Theoretical Studies

Published

2017-10-12

Issue

Vol. 56 No. 3 (2012): Special Issue dedicated to Prof. José Luis Gazquez

Section

Regular Articles

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