Investigation of Pyridine as a Cocatalyst for the CO<sub>2</sub> Reduction Reaction on the Cu<sub>2</sub>O Cathode Surface
Linhan Xu, Shenzhen Xu
Abstract
Photoelectrocatalytic CO 2 reduction is a way to capture carbon and store solar energy at the same time. A Cu 2 O photoelectrode is a nonhazardous material based on relatively abundant elements possessing both good multielectron transfer properties and high light absorption efficiency. However, the catalytic-active (110) facet and the inert (100) facet are found to be easily oxidized into CuO in aqueous solution, causing a stability issue, while the Cu 2 O (111) facet is stable but exhibits poor selectivity of the CO 2 reduction reaction (CO 2 RR). Recently, pyridine (Py) is reported as a cocatalyst that can improve the photocatalytic performance of cathode materials for CO 2 RR. We therefore perform first-principles calculations to investigate the Py cocatalytic process on the Cu 2 O (111) surface for CO 2 RR and predict that the Py-derived catalytic intermediates formed via electronic transfer from the surface could potentially enhance the selectivity of the Cu 2 O surface toward CO 2 reduction while maintaining the promising stability of the Cu 2 O (111) facet.