Quantum Chemical Simulation of Reactions Involved in Electrically Enhanced Reduction of Nickel and Copper Nanooxides with Carbon Monoxide

Quantum chemical calculations of the heats of reduction with carbon monoxide of the simplest electrically neutral or electrically charged oxides and oxides of nickel Ni2O2 and Ni2O, as well as of copper oxides and oxides of Cu2O2 and Cu2O, are performed. The heats of transformation of neutral or charged oxides and oxides of copper into active isomers with an O-radical are also calculated. Based on the calculation results, an explanation is proposed for the experimental results on the change in the rate of reduction of oxidized nickel and copper nanoparticles by carbon monoxide when an electric voltage is applied to them.