Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: A first-principles investigation

Xin Liu, Ting Duan, Changgong Meng, Yu Han

Research output: Contribution to journalArticlepeer-review

45 Scopus citations

Abstract

Taking CO oxidation as a probe, we investigated the electronic structure and reactivity of Pt atoms stabilized by vacancy defects on hexagonal boron nitride (h-BN) by first-principles-based calculations. As a joint effect of the high reactivity of both a single Pt atom and a boron vacancy defect (PtBV), the Pt-N interaction is -4.40 eV and is already strong enough to prohibit the diffusion and aggregation of the stabilized Pt atom. Facilitated by the upshifted Pt-d states originated from the Pt-N interaction, the barriers for CO oxidation through the Langmuir-Hinshelwood mechanism for formation and dissociation of peroxide-like intermediate and the regeneration are as low as 0.38, 0.10 and 0.04 eV, respectively, suggesting the superiority of PtBV as a catalyst for low temperature CO oxidation.
Original languageEnglish (US)
Pages (from-to)10452-10459
Number of pages8
JournalRSC Adv.
Volume5
Issue number14
DOIs
StatePublished - 2015

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

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