From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides
Computational Physics
2010-05-05 v1 Chemical Physics
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 Br{\o}nsted-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.
Keywords
Cite
@article{arxiv.0905.2877,
title = {From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides},
author = {Aleksandra Vojvodic and Anders Hellman and Carlo Ruberto and Bengt I. Lundqvist},
journal= {arXiv preprint arXiv:0905.2877},
year = {2010}
}
Comments
5 pages, 3 figures