Revisiting Electrocatalyst Design by a Knowledge Graph of Cu-Based Catalysts for CO2 Reduction

Abstract

Electrocatalysis takes a significant role in the production of sustainable fuels and chemicals. The combination of artificial intelligence and catalytic science is exhibiting great potential to extract, analyze, and predict electrocatalysts. However, the currently developed machine learning approach usually requires a mass of data from density functional theory calculations to train and optimize models. In contrast, a knowledge graph has the potential to extract useful information from a large amount of the literature without referring to density functional theory. Herein, a knowledge graph of Cu-based electrocatalysts for electrocatalytic CO2 reduction is constructed based on a linguistically enriched SciBERT-based framework. This framework retrieves multiple types of entities including material, regulation method, product, Faradaic efficiency, etc. from 757 scientific literature, generates representations with abundant domain-specific semantic information, and exhibits the capability to deal with electrocatalysts for CO2 reduction. The obtained graph shows the development history of related catalysts, builds relationships between the factors associated with catalysis, and provides intuitive charts for researchers to gain useful information. Furthermore, we propose a deep learning-based prediction model, which integrates the semantic information from the scientific literature (word embedding) with the correlation of knowledge triples (graph embedding) and realizes the prediction of the Faradaic efficiency for a targeted case. This work paves the way for catalyst design in the manner of merging artificial intelligence with catalytic science.