Jump to main content
Jump to site search


Designing transition metal and nitrogen- codoped SrTiO3 (001) perovskite surfaces as efficient photocatalysts for water splitting

Abstract

Development of an efficient photocatalyst with both strong visible light absorption and high charge mobility is highly desirable but still remains a great challenge. In this work, we use density functional theory (DFT) calculations to investigate the electronic structure and the surface activity of the M-doped (M = transition metals V, Cr, Mn, Zr, Nb and Mo) and M-N-codoped (N = Nitrogen) SrTiO3(001) perovskite surfaces in order to obtain the optimal photocatalytic material with both strong visible light absorption and high charge mobility. Results indicate that the N-Nb codoped SrTiO3(001) surfaces possesses not only suitable band gap of 1.90 eV, but also desirable strong visible light absorption and high charge mobility. In addition, by exploring adsorption and decomposition behavior of water on these modified surfaces, we found that N-Nb codoped SrTiO3(001) surface not only has the band alignments well positioned for the feasibility of photooxidation and photo-reduction of water, but also significantly reduces the activation energy of water decomposition reaction. Therefore, the N-Nb codoped SrTiO3 (001) surface designed here is very promising candidate for water splitting in the visible light region, which provides a theoretical basis for designing new photocatalytic materials.

Back to tab navigation

Supplementary files

Publication details

The article was received on 25 Apr 2017, accepted on 26 Aug 2017 and first published on 29 Aug 2017


Article type: Paper
DOI: 10.1039/C7SE00219J
Citation: Sustainable Energy Fuels, 2017, Accepted Manuscript
  •   Request permissions

    Designing transition metal and nitrogen- codoped SrTiO3 (001) perovskite surfaces as efficient photocatalysts for water splitting

    Y. Yang, W. Zheng, D. Cheng and D. Cao, Sustainable Energy Fuels, 2017, Accepted Manuscript , DOI: 10.1039/C7SE00219J

Search articles by author

Spotlight

Advertisements