title: From electronic structure to catalytic activity: a single descriptor for adsorption and reactivity on transition-metal carbides.
abstract: Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which two types of TMC surface resonances (SR's) play key roles. The transition-metal derived SR is found to be a single measurable descriptor for the adsorption processes, implying that the Brønsted-Evans-Polanyi relation and scaling relations apply. This gives a picture with implications for ligand and vacancy effects and which has a potential for a broad screening procedure for heterogeneous catalysts.
authors.affiliation: Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden. alevoj@chalmers.se
authors.forename: A
authors.initials: A
authors.lastname: Vojvodic
authors.forename: A
authors.initials: A
authors.lastname: Hellman
authors.forename: C
authors.initials: C
authors.lastname: Ruberto
authors.forename: B I
authors.initials: BI
authors.lastname: Lundqvist