Mechanism of the influence of an electric field near the wire on photocatalytic processes based on first principles

An applied electric field can enhance the photocatalytic performance of TiO2. However, there has not been a quantitative analysis of the effects of a strong electric field on various intermediates and the degradation of organic matter in the photocatalytic process under certain illumination conditions. The current work uses simulation calculations to explore the effects of an applied electric field on TiO2 photocatalysis. The multi-particle Schrödinger equation is solved by a first-principles approach, and the concentration changes of various substances on the surface of the wire under different electric fields are obtained using a step-by-step reaction equation and Fick’s law. The changes in organic matter concentration during the photocatalytic process caused by the applied electric field were analyzed. Curves of the concentrations of holes, hydroxyl radicals, and organic matter on the surface of the wire under different electric fields were obtained under various temperature and illumination conditions. At the same time, the distribution of organic matter and holes on the surface of the power wires at different times also had been obtained.