Journal
RSC ADVANCES
Volume 5, Issue 14, Pages 10452-10459Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ra14482a
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Funding
- NSFC [21373036, 21103015, 21271037, 11174045]
- Fundamental Research Funds for the Central Universities [DUT12LK14, DUT14LK09]
- Key Laboratory of Coastal Zone Environmental Processes YICCAS [201203]
- Key Science and Technology International Cooperation Foundation of Hainan Province, China [KJHZ2014-08]
- Special Academic Partner GCR Program from King Abdullah University of Science and Technology
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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.
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