Article ID Journal Published Year Pages File Type
5347164 Applied Surface Science 2018 22 Pages PDF
Abstract
The structural and electronic properties of several TiO2 polymorphs and hydrogen titanate surfaces are modeled and studied by density functional theory (DFT). By implementing the Hubbard parameter “U” in our calculations more realistic results of electronic properties are obtained, paying with a small deviation in geometric optimization. Lattice parameters difference is found to be less than 6.2%, as well as some changes in surface energy are found, but the reactivity tendency of surfaces is maintained. Calculated work function is less energetic for faces (001) for anatase, (101) for rutile and (001) for TiO2-B.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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