(Invited) Two-Dimensional Materials-Based Structure Design for Energy Conversion and Storage

Abstract

We have investigated activity correlations with catalysts, electronic structure based on DFT calculations, in order to clarify the origin of reactivity for a series of transition metals supported on two-dimensional material, such as nitrogen-doped graphene as single atom catalysts (SACs) for hydrogen evolution reaction (HER), CO2 reduction reactions and for batteries. For example, we applied the grand canonical potential kinetics (GCP-K) formulation of quantum mechanics to predict the kinetics as a function of applied potential (U) to determine faradic efficiency, turn over frequency, and Tafel slope for CO and H2 production for all three sites. With this method, we are able to predict an onset potential and current at of different structures. We have also used MD simulation to visualize metal nucleation and morphological evolution at the atomistic level in batteries when graphene-based material is used support. The corresponding materials are synthesized and used to verify the computational results.