Catalysis AI Agent Guides Discovering the Universal Design Principle of Cu‐Based Single‐Atom Alloy Catalysts for CO 2 Electroreduction
Beijing University of Chemical Technology · Tarim University · +3 more institutions
Abstract
ABSTRACT Copper (Cu)‐based single‐atom alloys (SAAs) represent a promising strategy for optimizing the electroreduction of CO 2 (CO 2 R) to multi‐carbon products (C 2+ ). However, the diverse enhancement degrees of C 2+ selectivity brought about by various dopants have not yet been rationalized, which lead to the absence of guidelines for further designing desired Cu‐based SAAs. Herein, guided by the Catalysis AI Agent developed based on large‐scale data + large language model, as well as the Digital Catalysis Platform (the DigCat experimental database), we performed first‐principles calculations to evaluate C 2+ products selectivity trends through identifying the energy barrier of rate‐determining step (RDS)…
Citation impact
- FWCI
- 14.31
- Percentile
- 99%
- References
- 0
Authors
6- XWXuning Wang
Beijing University of Chemical Technology
- ZLZhong Li
Tarim University, Beijing University of Chemical Technology
- DZDi Zhang
Tohoku University, Advanced Institute of Materials Science
- HCH. C. LiCorresponding
Tohoku University, Advanced Institute of Materials Science
- HXHaoxiang XuCorresponding
Beijing Academy of Artificial Intelligence, Beijing University of Chemical Technology
Topics & keywords
- Catalysis
- Dopant
- Selectivity
- Coupling (piping)
- Table (database)
- Periodic table