Mechanistic insights into higher alcohol synthesis from syngas on Rh/Cu single-atom alloy catalysts
Yihao Gao, Lei Shi, Shenggang Li, Qinghua Ren
Abstract
fragments leading to the ethanol main product, as well as the methane and methanol by-products were considered. Our calculations show that for ethanol formation, the C-C bond coupling is easier over the Rh/Cu SAA catalysts than pure Cu catalysts, suggesting that Rh/Cu SAA catalysts are more favorable for the formation of higher alcohols.
Topics & Concepts
SyngasCatalysisChemistryMethanolAlcoholDensity functional theoryRhodiumAtom (system on chip)EthanolMethaneInorganic chemistryComputational chemistryOrganic chemistryComputer scienceEmbedded systemElectrocatalysts for Energy ConversionCatalysts for Methane ReformingCatalytic Processes in Materials Science