Oxide Surface Reactivity
The reactivity of an oxide surface, for example how strongly it binds oxygen or other intermediates, depends on its composition, structure and electronic structure. Unlike metals, where the d-band center is a well-established descriptor, oxides lack a single widely accepted electronic descriptor, so work in this area seeks electronic or structural quantities that explain and predict adsorption trends across families of oxides.
Metal-to-monoxide decomposition of oxygen adsorption (2014)
Xu and Kitchin used PBE calculations to connect dissociative oxygen adsorption on six fcc 3d metals (Ti, V, Mn, Co, Ni, Cu) to that on the corresponding rock-salt monoxides, by passing through an intermediate expanded fcc lattice with the oxide’s volume per metal. The oxide adsorption energy is written as the metal value plus an “expansion energy”, generally positive (weakening), and an “oxidation energy”, generally negative (strengthening), both largest in magnitude mid-row. The average adsorbate O p-state energy correlated with adsorption energy on metals, expanded metals and oxides alike, and oxidation strengthened binding when the metal-oxygen hybridized states from lattice oxygen were degenerate with the adsorbate bonding states, as on mid and late monoxides but not TiO (Xu 2014).
Summary: xu2014.