Abstract
Using a combination of the recently developed selfconsistent layer Koringa-Kohn-Rostoker LKKR) scheme and a non-selfconsistent cluster method, the local densities of states for bulk and surface carbides of iron, nickel and copper have been determined. Ia the bulk carbides, a decrease in carbon-metal bonding is observed, due both to decreased splitting of the carbon p orbitals, and an increase in filling of the antibonding p orbital. This exactly mirrors the observed trend in stability of the carbides, decreasing from iron to nickel, with copper carbide unknown. Similar trends are observed from the LDOS of the surface carbides, and it is concluded that the carbidic carbon species is thermodynamically unstable at copper surfaces. The catalytic implication of these results and those of Feibelman for ruthenium and rhodium carbides is discussed, with particular reference to their implications for the mechanism and selectivity of these metals in Fischer-Tropsch synthesis.
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.
