Computational Investigation on Lithium Fluoride for Efficient Hydrogen Storage System

Mrinal Kanti Dash,1, 2*Email

Soumyo Deep Chowdhury,3

Rohit Chatterjee,3  

Sibaprasad Maity,1

Gourisankar Roymahapatra,1*Email

Mina Huang,4

Manabendra Nath Bandyopadhyay1 

Zhanhu Guo4

1School of Applied Science and Humanities, Haldia Institute of Technology, Haldia-721657, India
2Department of Chemistry, Cooch Behar Panchanan Barma University, Cooch Behar-736101, India
3Department of Chemical Engineering, Haldia Institute of Technology, Haldia-721657, India
4Integrated Composites Lab, Chemical and Biomolecular Engineering Department, University of Tennessee, Knoxville, Tennessee 37996 USA

 

Abstract

Lithium Fluoride (LiF) serving as a template for an efficient hydrogen storage system has been expressed. The structure optimization, stability, and reactivity of the derived LiF systems have been studied based on density functional theory (DFT) based reactivity descriptor. The binding energy/H2 gives support to the quasi-molecular type adsorption process. According to NBO (natural bond orbital) data analysis, the charge on the Li atom decreases gradually with each successive H2 adsorption, and a charge transfer interaction occurs from H2 molecules to the Li of the LiF. From atoms-in-molecule (AIM) analysis, molecular hydrogen interacts with building blocks through electrovalent type interaction. The astonishing gravimetric wt% result (43.48 upon ten hydrogen adsorption in a single LiF) justifies this template to be a potential hydrogen storage material. The Gibbs free energy changes suggest a spontaneous hydrogen adsorption process at or below 54 K.

Computational Investigation on Lithium Fluoride for Efficient Hydrogen Storage System