NO Degradation on the Anatase TiO2 (001) Surface in the Presence of Water

26 April 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Two possible CT induced oxidation mechanisms for NO have been demonstrated, which show the formation of HONO+ by the interaction with water or the formation of NO+2 with a surface oxygen.
Our results indicated, that an excitation in the visible does in most cases lead to the creation of a hole on the NO molecule and an electron in the CB of TiO2.

Keywords

NO degradation
Anatase
VASP

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