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 Bronsted-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.
Bibliographical noteCopyright 2009 American Physical Society
- 1ST-PRINCIPLES CALCULATIONS
- TITANIUM CARBIDE
Vojvodic, A., Hellman, A., Ruberto, C., & Lundqvist, B. (2009). From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides. Physical Review Letters, 103(14), 146103. https://doi.org/10.1103/PhysRevLett.103.146103