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Issue 14, 2015

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

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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.

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

Supplementary files

Article information


Submitted
13 Nov 2014
Accepted
06 Jan 2015
First published
06 Jan 2015

RSC Adv., 2015,5, 10452-10459
Article type
Paper
Author version available

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

X. Liu, T. Duan, C. Meng and Y. Han, RSC Adv., 2015, 5, 10452 DOI: 10.1039/C4RA14482A

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