title: Engineering Transition-Metal-Coated Tungsten Carbides for Efficient and Selective Electrochemical Reduction of CO2 to Methane.
abstract: 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.affiliation: Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (USA).|Department of Chemistry and NANOTEC Center for Nanoscale Materials Design for Green Nanotechnology, Kasetsart University, Bangkok 10900 (Thailand).
authors.forename: Sippakorn
authors.initials: S
authors.lastname: Wannakao
authors.affiliation: Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (USA).
authors.forename: Nongnuch
authors.initials: N
authors.lastname: Artrith
authors.affiliation: Department of Chemistry and NANOTEC Center for Nanoscale Materials Design for Green Nanotechnology, Kasetsart University, Bangkok 10900 (Thailand).|Department of Materials Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21210 (Thailand).
authors.forename: Jumras
authors.initials: J
authors.lastname: Limtrakul
authors.affiliation: Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (USA). kolpak@mit.edu.
authors.forename: Alexie M
authors.initials: AM
authors.lastname: Kolpak
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry*; D004563:Electrochemistry; D008697:Methane / Q000737:chemistry*; D010084:Oxidation-Reduction; D028561:Transition Elements / Q000737:chemistry*; D017973:Tungsten Compounds / Q000737:chemistry*
chemical_list: D028561:Transition Elements; D017973:Tungsten Compounds; C002802:tungsten carbide; D002245:Carbon Dioxide; D008697:Methane
keywords: carbides; density functional theory; electronic structure; reaction mechanisms; transition metals