First-principles insight into Photocatalytic oxygen evolution reaction:mechanism and kinetic analysis
作者单位：Center for Computational ChemistryEast China University of Science and Technology
会议名称：《中国化学会第十九届全国催化学术会议》
会议日期：2019年
学科分类：081702[工学-化学工艺] 07[理学] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 070304[理学-物理化学(含∶化学物理)] 0703[理学-化学]
关 键 词：photocatalysis DFT reaction mechanism liquid-solid interface microkinetics
摘 要：正Oxygen evolution reaction（OER）, as the bottleneck in photocatalytic water splitting, has drawn huge attention, but its efficiency still falls short of expectations. Obviously, several fundamental questions need to be answered to rationally achieve a breakthrough, e.g. what is the molecular-level mechanism of the photocatalytic OER, and which factor determines the overall efficiency? However,