A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube

Nematollahi, Parisa; Neyts, Erik C.

doi:10.1016/j.apsusc.2017.12.254

Cited by 27 publications

(14 citation statements)

References 96 publications

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“…Yang et al 28 and Su et al 29 reported the effective adsorption of different volatile and toxic gases on Al x @C 2 N. Furthermore, strong adsorption of NH 3 was observed on Al@MoS 2 30 as compared to that of the host ML. Overall, doping of an Al atom in 2D materials can be considered as a promising method to improve the adsorption ability of 2D materials 22–38 towards various gas molecules.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption mechanism of different toxic gases onto pristine BNC₂ and Al-doped BNC₂ monolayers

Chalase,

Deshpande,

Kumavat

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

“…It is found that defect-induced BNC 2 nanosheets show better reactivity towards NO and CO gases. 34,35…”

Section: Introductionmentioning

confidence: 99%

Adsorption mechanism of different toxic gases onto pristine BNC₂ and Al-doped BNC₂ monolayers

Chalase,

Deshpande,

Kumavat

et al. 2023

Phys. Chem. Chem. Phys.

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“…A microkinetic model parametrized with the DFT results predicts FA decomposition rates to be greater over RuN 4 -CNT than RuN 4 -G. The results suggest these materials as plausible targets as FA decomposition catalysts and the potential of curvature control as a useful degree of freedom in SACs. 44 2. COMPUTATIONAL DETAILS 2.1.…”

Section: Introductionmentioning

confidence: 99%

DFT and Microkinetic Comparison of Ru-Doped Porphyrin-like Graphene and Nanotubes toward Catalytic Formic Acid Decomposition and Formation

Nematollahi

Schneider

et al. 2021

J. Phys. Chem. C

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Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-G. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts.

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“…Oxidation reaction has traditionally been a hot topic in chemistry [1] [2] [3] [4] [5], in which the selection of a proper oxidant is of great importance [6] [7]. In recent years, with the development of the concept of green chemistry, people are more inclined to seek environmentally friendly, cheap, and efficient oxidants [8] [9] [10] [11].…”

Section: Introductionmentioning

confidence: 99%

Oxygen Molecule Activation on Single-Atom Catalysts with Cu, Ag, and Au: A Cluster Model Study

Wu¹,

Ding²,

Li³

et al. 2021

MSCE

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2 1 MSi O n n+(M = Au, Ag, Cu; n = 1, 2, 3) clusters were used as a cluster model to study the activation of oxygen molecules on single-atom catalysts. Struc-clusters were studied by density functional calculations with global optimization. For each n, the most stable structures are quite similar for different metal types, and the oxygen molecule prefers to be adsorbed onto M atoms. It is found that the activation degree of oxygen is higher on clusters with non-noble metal Cu than that of Ag or Au containing clusters, by comparing the changes of O-O bond length and vibrational frequency, natural charge population analysis, Fuzzy bond order analysis, and energy barriers of O 2 dissociation. CO oxidation was used as a probe reaction to study the reactivity of Cu-containing clusters, and it is found that the reactivity decreases with the increase of the size of silicon-oxygen clusters. Our results give a new aspect to understand the reaction mechanism of non-precious metal single-atom catalyst for oxygen activation with high efficiency.

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A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube

Cited by 27 publications

References 96 publications

Adsorption mechanism of different toxic gases onto pristine BNC₂ and Al-doped BNC₂ monolayers

Adsorption mechanism of different toxic gases onto pristine BNC₂ and Al-doped BNC₂ monolayers

DFT and Microkinetic Comparison of Ru-Doped Porphyrin-like Graphene and Nanotubes toward Catalytic Formic Acid Decomposition and Formation

Oxygen Molecule Activation on Single-Atom Catalysts with Cu, Ag, and Au: A Cluster Model Study

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A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube

Cited by 27 publications

References 96 publications

Adsorption mechanism of different toxic gases onto pristine BNC2 and Al-doped BNC2 monolayers

Adsorption mechanism of different toxic gases onto pristine BNC2 and Al-doped BNC2 monolayers

DFT and Microkinetic Comparison of Ru-Doped Porphyrin-like Graphene and Nanotubes toward Catalytic Formic Acid Decomposition and Formation

Oxygen Molecule Activation on Single-Atom Catalysts with Cu, Ag, and Au: A Cluster Model Study

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Adsorption mechanism of different toxic gases onto pristine BNC₂ and Al-doped BNC₂ monolayers

Adsorption mechanism of different toxic gases onto pristine BNC₂ and Al-doped BNC₂ monolayers