CO catalytic oxidation on iron-embedded hexagonal boron nitride sheet

Zhao, Peng; Su, Yan; Zhang, Ying; Li, Shujuan; Chen, Gang

doi:10.1016/j.cplett.2011.09.034

Cited by 88 publications

(41 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The calculated lattice constant of h-BN is 2.51 Å with the B-N bond of 1.45 Å, which is in good agreement with the previous study 21 . The BN support is modeled by a 4×4 h-BN supercell with a vacuum layer of 15 Å.…”

Section: Methodssupporting

confidence: 91%

Pd₁/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

Xue

et al. 2015

RSC Adv.

View full text Add to dashboard Cite

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimension materials (such as graphene and h-BN) are found to be the prominent support to stabilize the single metal atom. The CO oxidation reaction on single Pd atom supported by two-dimensional h-BN is investigated systematically by using dispersion-corrected density functional theory study. The great stability of the h-BN supported single Pd atom is revealed, and the single Pd atom prefers to stay at the boron vacancy. Three proposed mechanisms (Eley-Rideal, Langmuir-Hinshelwood, and a "new" termolecular Eley-Rideal) of the CO oxidation were investigated, and two of them (the traditional Langmuir-Hinshelwood mechanism and the new termolecular Eley-Rideal mechanism) are found with the rather small reaction barriers of 0.66 eV and 0.39 eV for their rate-limiting steps, respectively, which suggests that the CO oxidation could proceed at a low temperature on single Pd atom doped h-BN. The current study will help to understand the various mechanisms of the CO oxidation and shed light on the design of the CO oxidation catalyst, especially based on the concept of single metal atom.

show abstract

Section: Methodssupporting

confidence: 91%

Pd₁/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

Xue

et al. 2015

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…37 The BN support for the Ag 1 -BN SAC is modeled by using a 4 Â 4 h-BN supercell in the lateral plane, with a vacuum separation of 15 Å. Our test calculations suggest that the current model with the k-point grid is adequate for the investigation of CO oxidation.…”

Section: Computational Detailsmentioning

confidence: 99%

“…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.

103

View full text Add to dashboard Cite

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.

show abstract

“…[2][3][4] Experimentally,s ignificant progress has been made on the synthesis and characterization of single-metala toms on variouss ubstrates, such as metal, [5] graphene, [6,7] zeolites and open metal-oxides upports. [8][9][10][11][12][13][14][15][16][17][18] Theoretically,t he catalytic activities toward CO oxidation of single-metal atom embedded on the graphene [19][20][21][22][23] or graphene oxide [24] or BN nanosheet [25][26][27] or metal oxides [12,16,[28][29][30] have been studied. Wang et al performed ab initio simulations to understand the reaction mechanism of CO oxidation over ceria-supported Au particles, andt hey found that in the presence of CO, an isolated AuÀCO speciese merges to catalyze CO oxidationw ith the adjacent interface oxygen and subsequently the isolatedAureintegrates back into the nanoparticle after the reactioni sc ompleted.…”

Section: Introductionmentioning

confidence: 99%

High‐Performance Ru₁/CeO₂ Single‐Atom Catalyst for CO Oxidation: A Computational Exploration

Liu

et al. 2016

ChemPhysChem

View full text Add to dashboard Cite

By means of density functional theory computations, we examine the stability and CO oxidation activity of single Ru on CeO (111), TiO (110) and Al O (001) surfaces. The heterogeneous system Ru /CeO has very high stability, as indicated by the strong binding energies and high diffusion barriers of a single Ru atom on the ceria support, while the Ru atom is rather mobile on TiO (110) and Al O (001) surfaces and tends to form clusters, excluding these systems from having a high efficiency per Ru atom. The Ru /CeO exhibits good catalytic activity for CO oxidation via the Langmuir-Hinshelwood mechanism, thus is a promising single-atom catalyst.

show abstract

CO catalytic oxidation on iron-embedded hexagonal boron nitride sheet

Cited by 88 publications

References 33 publications

Pd₁/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

Pd₁/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

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

High‐Performance Ru₁/CeO₂ Single‐Atom Catalyst for CO Oxidation: A Computational Exploration

Contact Info

Product

Resources

About

CO catalytic oxidation on iron-embedded hexagonal boron nitride sheet

Cited by 88 publications

References 33 publications

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

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

High‐Performance Ru1/CeO2 Single‐Atom Catalyst for CO Oxidation: A Computational Exploration

Contact Info

Product

Resources

About

Pd₁/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

Pd₁/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

High‐Performance Ru₁/CeO₂ Single‐Atom Catalyst for CO Oxidation: A Computational Exploration