Cu(I)-based oxides with delafossite structure such as CuFeO2 have recently attracted considerable attention as promising photocathode materials for photoelectrochemical water splitting due to their intrinsic p-type conductivity and good stability against photo-corrosion. Beside CuFeO2, which has been widely studied and found to have several limitations, CuRhO2 has also been proposed as a water reduction photoelectrode with high degree of stability and favorable energy gap. To obtain insight into the fundamental bulk and surface properties of CuRhO2 that are relevant to such application, we have studied the bulk and majority (001) surface of CuRhO2 in vacuum and electrochemical environment using first principles calculations. We examine the bulk electronic structure and intrinsic defects, the surface stability diagram and band alignment at the oxide-water interface, and the energetics of the hydrogen evolution reaction at the interface. Based on these results, a comparative analysis of the properties of CuRhO2 and CuFeO2 is presented.

Structure, electronic properties and hydrogen evolution activity of delafossite CuRhO2 in electrochemical environment

ACS Spring 2022

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