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 journalArticlepeer-review

19 Citations (Scopus)


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
Issue number22
Publication statusPublished - 2016 Nov 17

Bibliographical note

Funding Information:
Work at MIT was supported by the Department of Energy, Office of Basic Energy Sciences (DE-SC0016214). S.T.H. thanks the National Science Foundation (Graduate Research Fellowship Grant 1122374), and M.M. thanks the Swiss National Science Foundation (Project P2EZP2-159124) for financial support. A.W. is supported by the Royal Society and the ERC (Grant 277757).

Publisher Copyright:
© 2016 American Chemical Society.

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry


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