A DFT Study of Methanol Reforming on C- and N-Doped TiO2 (110) Rutile Surfaces

: Biomass reforming is a sustainable method for hydrogen gas production.  Hydrogen gas is an increasingly desirable clean burning fuel source that is commercially produced by methane reforming, which is a high energy process.  Methanol reforming, a model for biomass reforming, over TiO₂ offers a lower energy alternative with a greater hydrogen gas yield; however, the process is not well understood, and thus it is not economically viable with current technologies.  Nonmetal dopants on TiO₂ have been shown to reduce band gaps of the TiO₂ for visible light photocatalysis, but the mechanism on these altered catalysts are not well understood. We apply periodic DFT+U to gain a better mechanistic understanding of methanol reforming over C- and N-doped TiO₂ in order to inform future catalyst design.  We compare binding energies and reaction barriers for both lattice and interstitial doping on rutile TiO₂ (110).