3 years ago

Theoretical Insight into the Mechanism of Photoelectrochemical Oxygen Evolution Reaction on BiVO4 Anode with Oxygen Vacancy

Theoretical Insight into the Mechanism of Photoelectrochemical Oxygen Evolution Reaction on BiVO4 Anode with Oxygen Vacancy
Xin Zhao, Jun Hu, Zhong Chen, Haibin Su, Wei Chen
Oxygen evolution reaction (OER) is the limiting step in a photoelectrochemical (PEC) water splitting process. In this paper, the effect of oxygen vacancies (Ovac) on BiVO4 photoanode for PEC water splitting is studied using first-principles calculations. The results indicate that the holes transfer at the electrode/electrolyte interface play a defining role in determining the surface catalytic activities, and thus functional characteristics of BiVO4 photoanode. There are two main reasons behind the enhancement of OER on the surface of the photoanode. First, the V site becomes the active site for PEC water splitting and the number of the active sites are greatly increased by inducing oxygen vacancies. Second, the adsorption energies of H2Oads, OHads, and Oads are higher in the presence of Ovac, which implies enhanced hole transfer from the photoanode surface to the electrolyte. The change of Gibbs free energy indicates a high possibility of spontaneous charge transfer to the electrolyte, facilitating OER on surfaces with Ovac. These results provide important insights into the roles of Ovac on BiVO4 surface for photocatalytic reactions.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b05884

DOI: 10.1021/acs.jpcc.7b05884

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.