In order to find a solution of energy-related problems, sophisticated hydrogen storing
materials are needed as hydrogen is an abundant and environment friendly fuel. We have
investigated the hydrogen storage potential of Ng inserted metal acetylide and metal
cyanide compounds (metal​=​ Cu, Ag and Au) at the ωB97X-D/cc-pVTZ-PP level of theory.
Due to the difference in electronegativity and formal charge on metal atoms in the insertion
compounds, the interaction with the hydrogen molecule is expected to be different. The …