The new understanding on photocatalytic mechanism of visible-light response N S codoped anatase TiO2 by first-principles.

Highlights: [•] The photocatalytic mechanism of visible-light response N S codoped anatase TiO2 was first investigated by the first-principles. [•] The O-poor growth condition is beneficial to the formation of N S codoped anatase TiO2. [•] The bent and flat impurity levels were the separation and combination centers of photogenerated electrons and holes, respectively. [•] The dominant oxidant species during photocatalytic reaction for N S codoped TiO2 was hole and OH radical instead of O2 − ion. [ABSTRACT FROM AUTHOR]