Possibility of Having HF-Doped Hydrogen Hydrates

Abstract

A multiscale computational work is assessed to envisage the effect of HF doping on the stability, structure, and reactivity of clathrate hydrates. Interaction of molecular hydrogen with HF-doped clathrate hydrates is studied through ab initio molecular dynamics simulation with the aid of conceptual density functional theory. The viability of hydrogen encapsulation in HF-doped clathrate hydrates is justified in terms of the associated interaction energy, reaction enthalpy, hardness, and electrophilicity values. Calculated thermodynamic parameters are well-correlated with the maximum hardness principle and minimum electrophilicity principle for all cases. It is observed that HF doping significantly increases the stability of the studied clathrate hydrates and it also enhances the binding energy and reaction enthalpy for the encapsulation of hydrogen molecules.