A DFT/EDA study of ethanol decomposition over Pt, Cu and Rh metal clusters
Molecular Catalysis（2020）
Abstract
•Ethanol decomposition over Pt, Cu and Rh metal clusters is investigated with DFT-D3.•Pt and Rh easily breaks C–C bonds and follows preferentially through the CH4 path.•Cu allows a better reaction control for the acetaldehyde production.•Energy decomposition analysis (CMOEDA) was applied to interpret the differences.•The Pt and Rh clusters are more malleable better to stabilize the attached species.
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Key words
Ethanol reforming,Platinum,Copper,Rhodium,DFT,Energy decomposition analysis
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