Effect of d-p orbitals hybridization in dual atoms catalysts on alkaline oxygen evolution and reduction reactions

The interplay between transition metal and post-transition metal d-p orbital hybridization plays a crucial role in modulating the electronic properties and catalytic performance of materials used in the alkaline oxygen evolution reaction (OER) and the oxygen reduction reaction (ORR). This proposal aims to probe the local electronic structure and coordination environment of the catalytic active sites using X-ray absorption spectroscopy (XAS), elucidating the d-p orbitals hybridization degree between Fe with Ga, In, and Sn on the efficiency for OER/ORR. We have synthesized a set of dual atoms catalysts (DACs) using a carbon nitride (CN) support, FeGa@CN, FeIn@CN, and FeSn@CN. We expect to perform XAS test at CLAESS beamline at Fe, Ga, In, Sn K-edges, under operando conditions. Through correlating results from XAS analyses, theoretical calculations, and catalytic tests, a relationship between the d-p hybridization degree and the catalytic performance will be defined.