Jump to main content
Jump to site search

Issue 3, 2012
Previous Article Next Article

Computational screening of dopants for photocatalytic two-electron reduction of CO2 on anatase (101) surfaces

Author affiliations

Abstract

We have carried out first-principles calculations to explore reaction mechanisms of the 2e reduction of CO2 to HCOOH or CO in photochemical reactions catalyzed by anatase (101) surface. Two energetically competitive reaction pathways to HCOOH were identified, which involve initial 1e (via bidentate) and 2e (via monodentate) reduction steps, respectively. The pathways of producing CO were also explored. From the electronic structure analysis, we have shown the role of the anatase surface in facilitating electron and proton transfer in CO2 reduction. Based on the determined rate-limiting step, we have carried out screening of substitutional surface cation doping and found metallic elements that could substantially lower the reaction barriers. A simple model describing the relationship between the activation barriers and the binding energies of CO2 to the dopant surface site is proposed.

Graphical abstract: Computational screening of dopants for photocatalytic two-electron reduction of CO2 on anatase (101) surfaces

Back to tab navigation

Supplementary files

Publication details

The article was received on 14 Sep 2011, accepted on 10 Jan 2012 and first published on 08 Feb 2012


Article type: Paper
DOI: 10.1039/C2EE02665A
Citation: Energy Environ. Sci., 2012,5, 6196-6205
  •   Request permissions

    Computational screening of dopants for photocatalytic two-electron reduction of CO2 on anatase (101) surfaces

    H. He, P. Zapol and L. A. Curtiss, Energy Environ. Sci., 2012, 5, 6196
    DOI: 10.1039/C2EE02665A

Search articles by author

Spotlight

Advertisements