Abstract
Ru−Ni bimetallic catalysts show excellent performance for CO2 methanation, but the underlying mechanism remains unclear. In this study, the mechanism of CH4 synthesis on Ru-doped Ni(111) is investigated with the density functional theory methods. Through the discussion of the adsorption of all possible species, the relatively weak O* adsorption indicates that the introduction of Ru into the Ni catalyst can effectively protect the Ni active sites from being oxidized. Meanwhile, the partial density of states analyses reveals that CO2* is well activated on the catalyst. In addition, the optimal route for CO2 hydrogenation into CH4 is obtained, with an activation barrier of 1.13 eV for the rate-determining step. It shows that Ru-doped Ni(111) possesses superior catalytic activity for CO2 hydrogenation to CH4. Additionally, the activation barriers of all the surface C* formation reactions significantly increase, manifesting that the resistance to carbon deposition of Ru-doped Ni(111) is improved.
Sign-in/Register to access full text options 
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: Colloids and Surfaces A: Physicochemical and Engineering Aspects
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.
