438443 A DFT Study of Methanol Reforming on C- and N-Doped TiO2 (110) Rutile Surfaces

Monday, November 9, 2015: 4:45 PM
Ballroom H (Salt Palace Convention Center)
Jacob Massa, Rutgers U, Basking Ridge, NJ

: 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).

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