CO oxidation catalyzed by the single Co atom embedded hexagonal boron nitride nanosheet: a DFT-D study

Lu, Zhansheng; Lv, Peng; Liang, Yanli; Ma, Dongwei; Zhang, Yi; Zhang, Wenjin; Yang, Xinwei; Yang, Zhou

doi:10.1039/c6cp02221a

Cited by 99 publications

(44 citation statements)

References 37 publications

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“…Unlike O 2 molecule, our results indicate that CO adopts an end‐on configuration over CuN 3 ‐Gr, in good agreement with other reports . In the optimized configuration, CO molecule is attached to the Cu atom via its carbon site.…”

Section: Resultssupporting

confidence: 91%

A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

Esrafili

Mousavian

2018

Int J of Quantum Chemistry

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Using dispersion-corrected density functional theory (DFT) calculations, a single Cu adatom incorporated nitrogen-doped graphene (CuN 3 -Gr) is proposed as a new and highly active noble-metalfree catalyst for carbon monoxide (CO) oxidation reaction. According to our results, the Cu adatom can be stably anchored onto the monovavancy site of the nitrogen-doped graphene, and the resulting large diffusion barrier suggests that the metal clustering is avoided in CuN 3 -Gr. Three possible reaction mechanisms for CO oxidation (ie, Eley-Rideal, Langmuir-Hinshelwood, and termolecular Eley-Rideal) are systematically studied. It is found that the activation energy for the ratedetermining step of the termolecular Eley-Rideal mechanism is only 0.13 eV, which is much smaller than those of others. The results of this study may provide a useful guideline for the design of highly active and promising single-metal catalysts for the CO oxidation reaction based on graphene.

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Section: Resultssupporting

confidence: 91%

A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

Esrafili

Mousavian

2018

Int J of Quantum Chemistry

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“…19,20,24 Particularly, two-dimensional (2D) materials with a large surface area and high thermal stability, such as graphene, [25][26][27][28][29] graphyne, 30,31 MoS 2 32 and freestanding hexagonal boron nitride monolayers (h-BN), 33,34 can be used as prominent supports to host single metal atoms, which exhibit superb catalytic activity for CO oxidation. [35][36][37][38] Recent experimental studies also showed that Ag supported by BN nanosheets with good thermal stability can be used as an effective catalyst for the reduction of p-nitrophenol 39,40 and the methanol oxidation reaction. 41 Moreover, a SAC with Ag on MnO x has been fabricated and proved to be efficient in catalyzing HCHO oxidation.…”

Section: Introductionmentioning

confidence: 99%

A promising single atom catalyst for CO oxidation: Ag on boron vacancies of h-BN sheets

Yang

et al. 2017

Phys. Chem. Chem. Phys.

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103

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Single atom catalysts (SACs) have attracted broad research interest in recent years due to their importance in various fields, such as environmental protection and energy conversion. Here, we discuss the mechanisms of CO oxidation to CO 2 over single Ag atoms supported on hexagonal boron-nitride sheets (Ag 1 /BN) through systematic van der Waals inclusive density functional theory (DFT-D)calculations. The Ag adatom can be anchored onto a boron defect (V B ), as suggested by the large energy barrier of 3.12 eV for Ag diffusion away from the V B site. Three possible mechanisms (i.e., Eley-Rideal, Langmuir-Hinshelwood, and termolecular Eley-Rideal) of CO oxidation over Ag 1 /BN are investigated. Due to ''CO-Promoted O 2 Activation'', the termolecular Eley-Rideal (TER) mechanism is the most relevant one for CO oxidation over Ag 1 /BN and the rate-limiting reaction barrier is only 0.33 eV. More importantly, the first principles molecular dynamics simulations confirm that CO oxidation via the TER mechanism may easily occur at room temperature. Analyses with the inclusion of temperature and entropy effects further indicate that the CO oxidation via the TER mechanism over Ag 1 /BN is thermodynamically favorable in a broad range of temperatures.

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“…This barrier is lower as compared to metal-doped catalysts (such as M-BN (M = Co)). [47,48] M-PMA (M = Pt, Fe, Ir, Rh, Ru,Cu(111) and Ni(111))), [49][50][51] and lower than that of boron and nitrogen doped grapheme (0.84 eV). [52] Although the barrier of this step for Ru-embedded h-BN (0.41 eV) [45] and Pt 1 /FeO x (0.48 eV) [3] is lower, the barriers of the second oxygen transfer (0.71 and 0.77 eV) in these two systems are higher as compared to that of three silicon-doped h-BN (0.72/0.43 eV).…”

Section: The First Oxygen Transfermentioning

confidence: 99%

Catalytic Mechanism of CO Oxidation on Three‐Silicon‐Doped Hexagonal Boron Nitride

Liu

Hai

et al. 2019

ChemNanoMat

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Doped nanomaterials show extremely high atom efficiency, low cost, high stability and activity for CO oxidation, bridging the gap between homogeneous and heterogeneous catalysis. The catalytic mechanism of CO oxidation on three‐silicon‐doped h‐BN is reported. The adsorption of O2 is more advantageous than CO. The electron transfer from the dopant activates the adsorbed O2 and initiates the following CO oxidation. The oxidation process includes O2 adsorption, electron transfer, CO adsorption, oxygen transfer, and CO2 desorption. The energy barriers for the generation of two CO2 molecules in N vacancy dopant are 0.50 and 0.33 eV, respectively. The enhanced catalytic performance indicates that three‐silicon‐doped h‐BN has potential applications to fabricate low cost and high activity BN‐based metal‐free catalysts.

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CO oxidation catalyzed by the single Co atom embedded hexagonal boron nitride nanosheet: a DFT-D study

Cited by 99 publications

References 37 publications

A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

A promising single atom catalyst for CO oxidation: Ag on boron vacancies of h-BN sheets

Catalytic Mechanism of CO Oxidation on Three‐Silicon‐Doped Hexagonal Boron Nitride

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