Abstract
The adsorption and decomposition reaction mechanisms of SO2 on Rh(111) has been systematically studied using self-consistent periodic density functional theory (DFT). All possible adsorptions of reactants, intermediates, and products involved are investigated. Two stable adsorption configurations of SO2 on Rh(111) were confirmed: chair mode (η2(S)–η1(O)) and parallel mode ((η1(S)–η1(O)–η1(O)). The decomposition reaction of SO2 takes place along SO2→SO+O→S+2O, in which the second step is the rate-determining step. For the high energy barrier and low rate constant, the disproportionation reaction is not facile among all the possible reactions.
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 callDisclaimer: 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.
