Rational design and optimization of catalyst toward high reactivity and selectivity requires clear understanding of the activation mechanism and reaction mechanism, and the underlying factors that determine the reaction thermodynamics and micro-kinetics at an atomic level. It is rather challenging due to the complexity in catalyst structure and composition and the reaction network, and the limited information that is obtained from experimental characterizations. Here, we employ theoretical and computational chemistry tools to simulate catalytic conversion of energy molecules and obtain the key information about the reaction systems, i.e. the active centers, reaction mechanisms, and structure-reactivity relationships, etc., aiming to provide insights into the nature of 2D materials in catalytic conversion of energy molecules, for rational design and screening of 2D material catalysts.
