Hydrogen adsorption study on mixed oxides using the density functional theory Original Research Article

Density functional theory (DFT) calculation has been performed successfully to explore hydrogen adsorption capacity of reduced cobalt and nickel containing mixed oxides. Hydrogen adsorption behaviors of mixed oxides have been discussed via few reactivity descriptors at the M05-2X/6-311+G (d, p) level of theory. Calculated various types of energetic, reaction enthalpies and electrophilicities of cobalt and nickel clusters which are at minimum energy on potential energy surface concerned with the hydrogen adsorption phenomena attributed that reduced nickel and cobalt mixed oxides is an effective hydrogen storage material. The dynamic adsorption method as an experimental investigation has been carried out to find the performance or adsorption trend of mixed oxides. The trends of computational and experimental results are consistent in regards to hydrogen adsorption. Thermochemistry analysis predicted the phenomena are chemisorption dominant. Reduced cobalt and nickel mixed oxides are believed to be promising hydrogen storage materials where 13 wt% hydrogen capacities are obtained. Thus the density functional theory is an efficient tool to explore this hydrogen storage capacity.