Abstract
Density functional theory has been used to study the water-gas-shift reaction on CunNi (n = 1–12) clusters. The reaction mechanism of carboxyl has been examined. Using the energetic span model (ESM), we find that the turnover frequency-determining transition state (TDTS) is the carboxyl dissociation (COOH → CO2 + H) for CunNi (n = 1–12) and the turnover frequency-determining intermediate (TDI) is the co-adsorptions of CO and H2O on CunNi clusters for CunNi (n = 2–6, 11, 12). When it comes to CunNi (n = 1, 7–10), the turnover frequency-determining intermediate (TDI) is the co-adsorption of OH and H on CunNi clusters. Our calculation shows that the Cu8Ni cluster with the highest value of the calculated turnover frequence (TOF) exhibits high catalytic activity towards water gas shift reaction.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Protection of Metals and Physical Chemistry of Surfaces
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
