Realistic Surface Descriptions of Heterometallic Interfaces

The Case of TiWC Coated in Noble Metals

Christopher H. Hendon, Sean T. Hunt, Maria Milina, Keith T. Butler, Aron Walsh, Yuriy Román-Leshkov

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)4475-4482
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume7
Issue number22
DOIs
Publication statusPublished - 2016 Nov 17

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Precious metals
noble metals
catalysts
Catalysts
Density functional theory
Monolayers
topology
Topology
chemistry
density functional theory
Nanoparticles
nanoparticles
predictions

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

Hendon, Christopher H. ; Hunt, Sean T. ; Milina, Maria ; Butler, Keith T. ; Walsh, Aron ; Román-Leshkov, Yuriy. / Realistic Surface Descriptions of Heterometallic Interfaces : The Case of TiWC Coated in Noble Metals. In: Journal of Physical Chemistry Letters. 2016 ; Vol. 7, No. 22. pp. 4475-4482.
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Realistic Surface Descriptions of Heterometallic Interfaces : The Case of TiWC Coated in Noble Metals. / Hendon, Christopher H.; Hunt, Sean T.; Milina, Maria; Butler, Keith T.; Walsh, Aron; Román-Leshkov, Yuriy.

In: Journal of Physical Chemistry Letters, Vol. 7, No. 22, 17.11.2016, p. 4475-4482.

Research output: Contribution to journalArticle

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