title: Realistic Surface Descriptions of Heterometallic Interfaces: The Case of TiWC Coated in Noble Metals.
abstract: Noble metal-coated core-shell nanoparticles have been applied to a suite of catalytic applications, with the aim of decreasing the noble metal loading while ideally improving their performance. The chemistry and therefore activity at the surface of these materials are intimately related to the accurate description of the core-shell interface. Using density functional theory, we developed a procedure to obtain realistic surface topology descriptions at the heterometallic junction. This procedure was applied to a topical series of catalysts: Ti0.1W0.9C coated in atomically thin monolayers of noble metals. Our quantum chemical calculations provide access to both relevant surface descriptions of these materials and also rationalize several experimental observations. Our general procedure paves the way for the rationalization and prediction of next-generation heterometallic catalysts.
authors: Department of Chemical Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
authors: Christopher H
authors: CH
authors: Hendon
authors: Department of Chemical Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
authors: Sean T
authors: ST
authors: Hunt
authors: Department of Chemical Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
authors: Maria
authors: M
authors: Milina
authors: Department of Chemistry, University of Bath , Claverton Down, BA2 7AY Bath, United Kingdom.
authors: Keith T
authors: KT
authors: Butler
authors: Department of Materials, Imperial College London , SW7 2AZ London, United Kingdom.|Department of Materials Science and Engineering, Yonsei University , Seoul, South Korea.
authors: Aron
authors: A
authors: Walsh
authors: Department of Chemical Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
authors: Yuriy
authors: Y
authors: Román-Leshkov