EFFECT OF Rh DOPING ON THE ACTIVITY OF THE OXYGEN RELEASE REACTION ON BaTiO3(001) SURFACES

Photoinduced splitting of water using photocatalysts in the form of nanoparticles is a promising and simple way to produce environmentally friendly hydrogen. In this paper, we investigate the potential of modified barium titanate (BaTiO 3 ), an inexpensive perovskite oxide obtained from precursors widely distributed on earth, to develop effective electrocatalysts for water oxidation using first-principles calculations. It has been shown that the BaTiO 3 (001) surface terminated with TiO 2 is more promising in terms of its use as a catalyst. After replacing Ti with Rh, the dopant ion can take over part of the electron density from neighboring oxygen ions. As a result, during the oxidation reaction of water, rhodium ions can be in an intermediate oxidation state between 3+ and 4+. This affects the adsorption energy of the reaction intermediates on the surface of the catalyst, reducing the excess potential.