Mechanisms beyond energetics revealed by multiscale kinetic modeling of 2D‐material growth and nanocatalysis

Abstract

AbstractEntanglement of spatial and/or temporal scales proposes great challenges to unravel mechanisms of complex chemical systems for their rational design. Multiscale modeling and calculations combining theoretical methods and algorithms at different scales provide powerful tools to address such problems. It has been conventionally known that energetics such as the reaction barrier plays an essential role in complex systems involving chemical reactions, in this review, we focus on recent progress of mechanisms beyond energetics revealed by multiscale kinetic modeling to emphasize the variety of underlying mechanism for such systems, and highlights the importance of kinetics in multiscale modeling and calculations for practical applications. Several interesting mechanisms as well as the corresponding concepts of multiscale kinetic modeling are described in detail, ranging from effects of geometry, micro‐orientation, or reactant flux on 2D material epitaxial growth, to diffusion, directional mass transfer, or confinement enhanced electrocatalysis on nanocatalysts.This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics