From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides
Artikel i vetenskaplig tidskrift, 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.

Författare

Aleksandra Vojvodic

Chalmers, Teknisk fysik, Material- och ytteori

Anders Hellman

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Carlo Ruberto

Chalmers, Teknisk fysik, Material- och ytteori

Bengt Lundqvist

Chalmers, Teknisk fysik, Material- och ytteori

Physical Review Letters

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

Vol. 103 146103-

Styrkeområden

Nanovetenskap och nanoteknik

Energi

Materialvetenskap

Ämneskategorier

Övrig annan teknik

Den kondenserade materiens fysik

DOI

10.1103/PhysRevLett.103.146103