Hydrogen trapping potential of (HF)m (m=1–8) and (H2O)n (n=1–10) clusters

Abstract

An in silico analysis is performed to check the hydrogen storage potential of (HF)m (m = 1–8) and (H2O)n (n = 1–10) clusters. Each HF unit in (HF)m cluster can bind three H2 molecules whereas each H2O unit in (H2O)n can adsorb one hydrogen molecule (excluding H2O and (H2O)2). It is found that conceptual density functional theory based reactivity descriptors can explain the stability of molecular hydrogen adsorbed (HF)m (m = 1–8) and (H2O)n (n = 1–10) clusters. The nature of interaction between (HF)m/(H2O)n cluster and the adsorbed H2 molecules is studied using electron density based descriptors. Energy decomposition analysis is carried out to assess the type of interaction between the molecular clusters and adsorbed hydrogen molecules. Ab initio molecular dynamics (AIMD) simulation is also carried out using an atom centered density matrix propagation (ADMP) technique to predict the kinetic stability of hydrogen adsorbed (HF)m and (H2O)n analogues in a one picosecond time scale.