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arXiv · 0905.2877

From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides

Aleksandra Vojvodic·Anders Hellman·Carlo Ruberto·Bengt I. Lundqvist
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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.

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Aleksandra Vojvodic, Anders Hellman, Carlo Ruberto, Bengt I. Lundqvist. 2009-05-18. From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides. https://doi.org/10.1103/physrevlett.103.146103

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