Abstract:
In the present work, we investigate the potential of modified barium titanate (BaTiO3
), an
inexpensive perovskite oxide derived from earth-abundant precursors, for developing efficient water
oxidation electrocatalysts using first-principles calculations. Based on our calculations, Rh doping is
a way of making BaTiO3 absorb more light and have less overpotential needed for water to oxidize.
It has been shown that a TiO2
-terminated BaTiO3
(001) surface is more promising from the point of
view of its use as a catalyst. Rh doping expands the spectrum of absorbed light to the entire visible
range. The aqueous environment significantly affects the ability of Rh-doped BaTiO3
to absorb solar
radiation. After Ti→Rh replacement, the doping ion can take over part of the electron density from
neighboring oxygen ions. As a result, during the water oxidation reaction, rhodium ions can be in
an intermediate oxidation state between 3+ and 4+. This affects the adsorption energy of reaction
intermediates on the catalyst’s surface, reducing the overpotential value.
