Skip to main content
Open Access Publications from the University of California


UCLA Previously Published Works bannerUCLA

Mechanism of CO2 Photocatalytic Reduction to Methane and Methanol on Defected Anatase TiO2 (101): A Density Functional Theory Study


With rising emission of CO 2 affecting human life, photocatalytic reduction of CO 2 attracts substantial research interest. Anatase TiO 2 is known to be one of the most promising catalysts of this process. Here, we adopted density functional theory calculations to systematically study the pathways of CO 2 reduction on the defected anatase TiO 2 (101) surface. We find that oxygen vacancies play a critical role in promoting the reaction, as compared to the pristine surface. They help CO 2 binding, activation, and dissociation and stabilize other reaction intermediates. The most feasible identified reaction mechanism proceeds through surface CO species, to CHO, CHOH, CH 2 OH or CHO, CH 2 O, and CH 3 O, to produce methane and methanol. In addition, there exists a carbene-like deoxygenation pathway to form the CH species on the vacancy, which can give rise to methane by binding protons successively.

Many UC-authored scholarly publications are freely available on this site because of the UC's open access policies. Let us know how this access is important for you.

Main Content
For improved accessibility of PDF content, download the file to your device.
Current View