Journal
CHEMSUSCHEM
Volume 8, Issue 16, Pages 2745-2751Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201500245
Keywords
carbides; density functional theory; electronic structure; reaction mechanisms; transition metals
Funding
- Royal Golden Jubilee Ph.D. program from the Thailand Research Fund
- Capacity Building of Kasetsart University Students Academic Program from Kasetsart University
- Schlumberger Foundation
Ask authors/readers for more resources
The design of catalysts for CO2 reduction is challenging because of the fundamental relationships between the binding energies of the reaction intermediates. Metal carbides have shown promise for transcending these relationships and enabling low-cost alternatives. Herein, we show that directional bonding arising from the mixed covalent/metallic character plays a critical role in governing the surface chemistry. This behavior can be described by consideration of individual d-band components. We use this model to predict efficient catalysts based on tungsten carbide with a sub-monolayer of iron adatoms. Our approach can be used to predict site-preference and binding-energy trends for complex catalyst surfaces.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available