Journal article

Publication year: 2015

Pages: 12934-12399

Journal: Journal of Physical Chemistry C

Volume number: 119

Issue number: 22

DOI Link: https://doi.org/10.1021/acs.jpcc.5b01884

Publisher: American Chemical Society

Abstract: 

The enhanced catalytic and photocatalytic activities of a RuO2 layer deposited on the TiO2(110) surface were examined by constructing model RuO2/TiO2(110) heterostructures with and without oxygen vacancies and performing density functional calculations. The formation of the heterojunction only weakly affects the atomic structure of the interface due to a pseudomorphic deposition but causes a strong electron density accumulation in the interface as well as a bending of the valence and conduction bands of TiO2. The electron accumulation in the interface creates a strong internal electric field, which helps to effectively separate photogenerated electron–hole pairs during a photocatalytic process. Finally, we report on the catalytic role of oxygen vacancies at the surface.

Harvard Citation style: Wei, W., Dai, Y., Huang, B., Li, X., Nägele, F., Over, H., et al. (2015) Density Functional Characterization of the Electronic Structures and Band Bending of Rutile RuO2/TiO2(110) Heterostructures, Journal of Physical Chemistry C, 119(22), pp. 12934-12399. https://doi.org/10.1021/acs.jpcc.5b01884

APA Citation style: Wei, W., Dai, Y., Huang, B., Li, X., Nägele, F., Over, H., Whangbo, M., & Jacob, T. (2015). Density Functional Characterization of the Electronic Structures and Band Bending of Rutile RuO2/TiO2(110) Heterostructures. Journal of Physical Chemistry C. 119(22), 12934-12399. https://doi.org/10.1021/acs.jpcc.5b01884