High-Throughput First-Principles Calculations Accelerated Materials Discovery

Abstract

In the past several decades, the materials innovation has been relying on the case-by-case based trial-and-error method, which is quite effective but less efficient. It has been suggested that high-throughput experiments and calculations can significantly speed up the material innovation process. In this talk, we report an accelerated discovery of various catalysts by using first-principles calculations and semi-automated high-throughput calculation framework. For example, from several thousand two-dimensional materials, we identify 9 two-dimensional materials with active basal planes for catalysing hydrogen evolution reaction. Moreover, among various transition metal single atoms, we predict that Mo single atom anchored on the MoS2 monolayer might have promising performance for nitrogen reduction reaction. All these results show the promise of using high-throughput first-principles calculations to speed up the innovation of novel functional materials.