A model for oxygen-adsorbate bonding energy is proposed for transition metal oxides, comprised of covalent bond energy and reduction energy by the adsorbate molecule. The covalent bonding is negative and stabilizing, whereas reduction energy is positive and destabilizing, due to the occupation of oxygen-metal antibonding states. The burden of reduction of a metal oxide surface is therefore dependent on its ability to accommodate electron density outside of the antibonding states to reduce the destabilization, which can depend on the metal-oxygen bond strength, oxygen charge, and metal electronic structure. Density functional theory calculations were performed on transition metal perovskites as model systems to support these findings, though conclusions can be generalized to other transition metal oxides.<br/>

Nature of oxygen-adsorbate chemical bonding on transition metal oxides

256th National Meeting (2018)

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