Dft Approach to the Stability, the Structural, Electronic and Photocatalytic Properties of the Znv2o6(001) Surface Terminations

The ZnV2O6 of (001) different surface terminations and the CO2 reduction process were examined using the first principles. We explored the several (001) surface terminations of ZnV2O6 and discovered that the surface terminated in O is the most stable. Although the light absorption coefficient of the surface terminated in Zn is significantly higher in the visible region than that of the surface terminated in O, and the work function is lower, the surface terminated in O has a preferable band gap (2.113 eV) for the photocatalytic reaction and the most stable surface energy. The adsorption and reduction mechanisms of CO2 on a ZnV2O6(001) terminated in O surface were examined, and the species tends to bind to O sites on the surface and form C–O or O–H bonds. CO2→COOH*→HCOOH*→HCO*→H2CO→CH2OH*→CH3OH is the best reaction pathway for CO2 reduction on surfaces terminated in O, and the hydrogenation of COOH* to HCOOH is the rate-determining step with a maximum ΔG and a 4.16 eV energy barrier. ZnV2O6(001) could be a decent candidate for a CO2 to methanol catalyst. As a conclusion, ZnV2O6(001) can be employed as a potential catalyst for converting carbon dioxide to methanol, and theoretical part of the ZnV2O6(001) interaction system has been expanded.