Abstract
Dehydrogenation of five species including CH3OH, CH3O, H2COO, NH3, and H2O over clean and oxygen-modified copper surfaces has been investigated by the first-principle density functional calculations within the generalized gradient approximation. The reaction enthalpies and the activation energies have been calculated for 10 elementary steps corresponding to the direct and oxygen-assisted cleavage of X-H bonds (X = O, N, C). The DFT-GGA results showed that the pre-adsorbed oxygen always facilitates the dehydrogenation reaction by decreasing the reaction enthalpies and the activation energies. The obtained results are in general agreement with experimental observations.
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.
