Screening Multicomponent Alloys Using Evidence Theory and High-Throughput DFT Calculations for C2-Selective eCO2RR

Abstract

In this paper, we propose a strategy for screening multicomponent alloys using evidence theory and high-throughput density functional theory calculations. We demonstrate an electrochemical C2-selective CO 2 reduction reaction (eCO2RR) on multicomponent alloys as a practical study. The proposed strategy can screen potential C2-selective alloys from enormous element combinations without complicated structural descriptors or a complete data set. Therefore, this strategy is expected to effectively design multicomponent alloys with vast element combinations.