Nature of Reverse Water–Gas Shift Reactions at Metal–Oxide Interfaces Uncovered via Interpretable Machine Learning
University of Science and Technology of China · Hefei University
Abstract
Oxide-supported metal clusters are central to the reverse water–gas shift (RWGS) reaction, which converts CO2 to CO; however, the optimal interfacial properties governing activity remain unresolved. Although the oxygen vacancy formation energy (EV) is known to influence CO2 activation, its quantitative role and ideal value for catalysis have not been defined owing to the complexity of metal–oxide combinations and reaction pathways. Here, we integrate first-principles microkinetic modeling with interpretable machine learning across nine transition metal clusters on eight oxide supports to identify two key descriptors─EOV of the support and the atomic radius (r) of the metal cluster─that together control the…
Citation impact
- FWCI
- 27.83
- Percentile
- 100%
- References
- 70
Authors
7Topics & keywords
- Catalysis
- Vacancy defect
- Dissociation (chemistry)
- Transition metal
- Lattice (music)
- Atomic radius
- Oxygen