On the prospects of solid state hydrogen storage: First-principles investigations of two-Dimensional In2CO

Abstract

The exploration of novel sources of hydrogen energy has been a prime research focus in recent past. Two-dimensional (2D) materials offering suitable physical and chemical qualities are considered advantageous for solid state hydrogen storage. In the present work, the novel 2D monolayer In2CO is investigated for hydrogen storage using first-principles strategies. The thermodynamical, dynamical, and thermal stability of the material is studied using energetics, phonon modes and molecular dynamics calculations respectively. The structural and electronic properties of the material, along with the adsorption and desorption kinetics of H2 molecules are systematically examined. The slab is found capable of binding thirty H2 molecules at maximum with physisorption mode. The charge analysis of the monolayer with adsorbed H2 molecules was also studied in order to explore the bonding and storage capacity of the material. The highest and average desorption temperatures are calculated as 300.4 K and 241.3 K respectively. The molecules may be effectively desorbed at 300 K, as per ab initio molecular dynamics (AIMD) simulations. The phenomenon of field desorption by applying electric field to fully loaded slab is also investigated. The findings of this work demonstrated the prospects of In2CO slab for utilization as promising material for hydrogen storage applications.

Keywords Hydrogen storage, In₂CO, Stability, Molecular dynamics, Adsorption, Desorption, Density Functional Theory