Micro-kinetic modelling of the CO reduction reaction on single atom catalysts accelerated by machine learning

Abstract

Electrochemical CO2 transformation to fuels and chemicals is an effective strategy for conversion of renewable electric energy into storable chemical energy combining with reducing green-house gas emission. Metal-nitrogen-carbon (M-N-C) single...

From Characterization to Discovery: Artificial Intelligence, Machine Learning and High-Throughput Experiments for Heterogeneous Catalyst Design

“…In the field of single atom catalysts (SACs), Zhang et al (2024) researched metal–nitrogen-carbon (M–N–C) catalysts for the electrochemical CO 2 reduction reaction. The study utilized DFT to calculate the electrochemical properties of 99 M–N–C SACs, creating a foundational database.…”

“…The screening identified four Ge-based alloys (Ge 3 Cu 1 , Ge 3 Ni 1 , Ge 3 Co 1 , and Ge 3 Fe 1 ) and the Ni 3 Cu 1 alloy as promising and cost-effective sulfur-resistant catalysts for SMR. 230 researched metal−nitrogen-carbon (M−N−C) catalysts for the electrochemical CO 2 reduction reaction. The study utilized DFT to calculate the electrochemical properties of 99 M−N−C SACs, creating a foundational database.…”

Tailoring single-metal atom catalysts: a strategic defect engineering approach for electrochemical reduction reactions

“…The significant expulsion of CO 2 resulting from the continuous exploitation of hydrocarbons is leading to serious ecological challenges. 126,127 In an effort to address worldwide crises, scientists have developed an electrocatalytic carbon dioxide reduction (CO 2 RR) method that has the potential to transform CO 2 into energy vectors and useful chemicals with sustainable electricity sources. 128,129 Furthermore, the CO 2 RR offers an opportunity for the manufacturing of important chemical ingredients, which can help accomplish decarbonization as well.…”