Metal Substitution in Rutile TiO2: Segregation Energy and Conductivity

State-of-the-art acidic oxygen evolution reaction catalysts are mainly based on mixed oxides of titanium and iridium or ruthenium. Because its high chemical corrosion resistance stability in acid, $${\hbox {TiO}_2}$$ is a promising support material, yet with poor electrical conductivity. We herein theoretically examined the electronic properties substituted rutile-phase titania, which Ti partly replaced by elements fourth, fifth sixth period. For negative values calculated segregation energy, we conclude that heteroelement M forms solid solution for 25% 50% substitution. these heteroelements, calculate Since it known structure transition metal strongly depends applied theoretical method, performed self-consistent optimizations Hartree-Fock contribution to exchange functional hybrid every compound. Experimentally, two favorable unfavorable were synthesized foreign concentration. The most candidates improve titania Ta Nb.