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

TL;DR

This study uses density-functional theory to identify a single surface resonance as a descriptor for adsorption and reactivity on transition-metal carbides, enabling simplified catalyst screening.

Contribution

It introduces the concerted-coupling model and demonstrates that a single surface resonance can predict adsorption and catalytic activity on TMC surfaces.

Findings

Surface resonance serves as a universal descriptor for adsorption.

Brønsted-Evans-Polanyi and scaling relations are applicable.

Potential for broad catalyst screening based on this descriptor.

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.