From electronic structure to catalytic activity: a single descriptor for adsorption and reactivity on transition-metal carbides.
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.
Vojvodic
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Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden. alevoj@chalmers.se
Hellman
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Ruberto
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Lundqvist
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