As a conclusion, ZnV 2O 6(001) can be employed as a potential catalyst for converting carbon dioxide to methanol, and theoretical part of the ZnV 2O 6(001) interaction system has been expanded. ZnV 2O 6(001) could be a decent candidate for a CO 2 to methanol catalyst. CO 2→COOH*→HCOOH*→HCO*→H 2CO→CH 2OH*→CH 3OH is the best reaction pathway for CO 2 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. The adsorption and reduction mechanisms of CO 2 on a ZnV 2O 6(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. For any question Contact us Materials Studio 2019 Details Version: 2019 Build 19. Cast Screen free download - The Matrix Screen Saver, BSR Screen Recorder, Bandicam Screen Recorder, and many more programs. 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. CASTEP is available free-of-charge for academic use. We explored the several (001) surface terminations of ZnV 2O 6 and discovered that the surface terminated in O is the most stable. The ZnV 2O 6 of (001) different surface terminations and the CO 2 reduction process were examined using the first principles.
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