Oxygen vacancies in N doped TiO2: Experiment and first principle calculations

TL;DR

This study combines experimental spectroscopy and first-principles calculations to reveal how nitrogen doping creates oxygen vacancies in TiO2, enhancing its visible light catalytic activity.

Contribution

It provides a detailed atomic and electronic structure analysis of N-doped TiO2, highlighting the role of oxygen vacancies in its catalytic properties.

Findings

N doping induces oxygen vacancies in TiO2

Oxygen vacancies contribute to visible light activity

N impurity and vacancies together explain catalytic behavior

Abstract

We have determined the electronic and atomic structure of N doped TiO2 using a combination of hard x-ray photoelectron spectroscopy (HAXPES) and first- principles density functional theory calculations. Our results reveal that N doping of TiO2 leads to the formation of oxygen vacancies and the combination of both N impurity and oxygen vacancies accounts for the observed visible light catalytic behavior of N doped TiO2.