DFT Study of CO2 Reduction to CH3OH and Oxygen Reduction Reaction on Surface of Carbon and Silicon Catalysts

Abstract

In life processes and in energy-converting systems, the oxygen reduction reaction has high importance and converting carbon dioxide to methanol is high industrial opportunity. Discovering and identifying of high-efficiency catalysts is very important for performing the ORR and CO₂-RR. In this study, the CO₂-RR on surface of Zn-SiNT(7, 0) as catalyst are investigated by M06-2X/6–311 + G (d, p) and M062X-D3/GenECP/SDD methods. The abilities of metal doped nano structures (V-CNT(10, 0) and Cr-C₄₈) for ORR by possible mechanisms are examined by M06-2X/6–311 + G (d, p) and M062X-D3/GenECP/SDD methods. The acceptable pathways of ORR on V-CNT(10, 0) and Cr-C₄₈ and CO₂-RR on Zn-SiNT(7, 0) are examined. The over potential of the CO₂-RR on Zn-SiNT(7, 0) is 0.844 V that lower than metal catalysts. Results of this study demonstrated that the Zn-SiNT(7, 0), V-CNT(10, 0) and Cr-C₄₈ have higher ability for ORR and convert the carbon dioxide to methanol than graphite and metal catalysts.