1 research outputs found
Systematic Study of Descriptors for Oxygen Evolution Reaction Catalysis in Perovskite Oxides
Ever-proposed descriptors of
catalytic activity for the oxygen
evolution reaction (OER) were systematically investigated. A wide
variety of stoichiometric perovskite oxides ABO3 (A = Ca,
Sr, Y, La; B = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) were examined as OER
catalysts. The simplest descriptor, eg, electron number
of transition-metal ions at the B-site, was not applicable for OER
overpotentials (η) of the compounds tested in this study. Another
descriptor, oxygen 2p band center relative to Fermi energy (ε2p), was not necessarily adequate for the most part of perovskite
oxides. Eventually, a recently proposed descriptor, charge-transfer
energy (Δ), displayed a linear relationship with η most
reasonably. Because Δ values were obtained from theoretical
calculations, not only by spectroscopic experiments, systematic exploration
for a wide range of compounds including hypothetical ones could be
allowed. This finding proposes the charge-transfer energy as the most
helpful descriptor for the design of perovskite oxide catalysts for
the OER