Investigation of the interfacial behavior of organics on sulfide semiconductor surfaces by quantum chemical calculations and molecular dynamics simulations

Abstract

The presence of organic pollutants in the world is harmful to our existence and the environment. So efficient and energy-saving methods for the degradation of organic pollutants present in the environment are important and beneficial for humans and the environment. The use of emerging photocatalytic technology using semiconductor materials to degrade organic pollutants is an effective method with potential prospects for the future. In this work, quantum chemical calculations and classical molecular dynamics simulations are employed to investigate the performances and related reactivities of sulfide semiconductor materials for the photocatalytic degradation of several common organic compounds. The reactivity of the organics is studied using quantum chemical calculations. The adsorption behaviors of several types of organic compounds on the surfaces of sulfide semiconductors in the gas phase were investigated, then similar adsorption processes in the aqueous phase were studied, and then CdS semiconductors were used to explore the influence of different crystal planes on the adsorption behavior of organic matter. Based on adsorption energy calculations, the best adsorption performance for a specific type of organic matter on a sulfide semiconductor was explored, together with an adsorption comparison in the gas and water phases. The results of this study may provide theoretical guidance for sulfide semiconductor photocatalysis technology and give ideas for subsequent experiments.