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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...
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