From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides
Journal article, 2009

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.


Aleksandra Vojvodic

Chalmers, Applied Physics, Materials and Surface Theory

Anders Hellman

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Carlo Ruberto

Chalmers, Applied Physics, Materials and Surface Theory

Bengt Lundqvist

Chalmers, Applied Physics, Materials and Surface Theory

Physical Review Letters

0031-9007 (ISSN) 1079-7114 (eISSN)

Vol. 103 14 146103-

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)


Materials Science

Subject Categories

Other Engineering and Technologies not elsewhere specified

Condensed Matter Physics



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