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

doi:10.1039/c4ra14482a

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

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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.

Original language	English (US)
Pages (from-to)	10452-10459
Number of pages	8
Journal	RSC Adv.
Volume	5
Issue number	14
DOIs	https://doi.org/10.1039/c4ra14482a
State	Published - 2015

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was supported by NSFC (21373036, 21103015, 21271037 and 11174045), the Fundamental Research Funds for the Central Universities (DUT12LK14 and DUT14LK09), the Key Laboratory of Coastal Zone Environmental Processes YICCAS (201203), the Key Science and Technology International Cooperation Foundation of Hainan Province, China (KJHZ2014-08) and the Special Academic Partner GCR Program from King Abdullah University of Science and Technology. Y. H would also thank Dalian University of Technology for the Seasky Professorship.

ASJC Scopus subject areas

General Chemical Engineering
General Chemistry

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

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.",

author = "Xin Liu and Ting Duan and Changgong Meng and Yu Han",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was supported by NSFC (21373036, 21103015, 21271037 and 11174045), the Fundamental Research Funds for the Central Universities (DUT12LK14 and DUT14LK09), the Key Laboratory of Coastal Zone Environmental Processes YICCAS (201203), the Key Science and Technology International Cooperation Foundation of Hainan Province, China (KJHZ2014-08) and the Special Academic Partner GCR Program from King Abdullah University of Science and Technology. Y. H would also thank Dalian University of Technology for the Seasky Professorship.",

year = "2015",

doi = "10.1039/c4ra14482a",

language = "English (US)",

volume = "5",

pages = "10452--10459",

journal = "RSC Adv.",

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publisher = "Royal Society of Chemistry",

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T1 - Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: A first-principles investigation

AU - Liu, Xin

AU - Duan, Ting

AU - Meng, Changgong

AU - Han, Yu

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was supported by NSFC (21373036, 21103015, 21271037 and 11174045), the Fundamental Research Funds for the Central Universities (DUT12LK14 and DUT14LK09), the Key Laboratory of Coastal Zone Environmental Processes YICCAS (201203), the Key Science and Technology International Cooperation Foundation of Hainan Province, China (KJHZ2014-08) and the Special Academic Partner GCR Program from King Abdullah University of Science and Technology. Y. H would also thank Dalian University of Technology for the Seasky Professorship.

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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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U2 - 10.1039/c4ra14482a

DO - 10.1039/c4ra14482a

M3 - Article

SN - 2046-2069

VL - 5

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EP - 10459

JO - RSC Adv.

JF - RSC Adv.

IS - 14

ER -

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

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