Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence.

ABSTRACT:

Abstract

The performance in heterogeneous catalysis is an example of a complex materials function, governed by an intricate interplay of several processes (e.g., the different surface chemical reactions, and the dynamic restructuring of the catalyst material at reaction conditions). Modeling the full catalytic progression via first-principles statistical mechanics is impractical, if not impossible. Instead, we show here how a tailored artificial-intelligence approach can be applied, even to a small number of materials, to model catalysis and determine the key descriptive parameters ("materials genes") reflecting the processes that trigger, facilitate, or hinder catalyst performance. We start from a consistent experimental set of "clean data," containing nine vanadium-based oxidatio

SUBMITTER: Foppa L 

PROVIDER: S-EPMC8825435 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature