Quantum chemistry molecular modeling for radio-frequency and microwave- frequency thermo-upconversion heating of metal oxides of NiO and Fe2O3

Abstract

Under irradiance of 1kW-MW, nickel oxide (Ni(II)O, 25 gr)) can heat up to 1,300°C in 6 min, while ferric oxide (Fe(III)2O3, 25gr) up to 88°C in 30 min. Since Ni(II) and Fe(III) have unpaired electron (spin) of respective 2 and 5, the big difference in the MW heating speed must be explained by thermo-upconversion mechanism as recently verified for quick MW heating of water clusters.1) MW heating power by magnetic loss factor of magnetic metal oxides with unpaired electron, i.e., spin dcould not rationalize such heating-speed and temperature difference. Density functional theory-based molecular modeling(DFT/MM, B3LYP, 6-31G*) of NiO-tetramer of [(NiO)2]2 is successfully carried out with negative heat of formation, giving effective absorption in both FIR and IR regions, which verifies that Ni(II)O should be heated up through thermo-upconversion to the IR region via radio-, MW- and FIR-absorption, i.e., FIR/IR absorption and thermal IR dissipation