Defect stabilized gold atoms on graphene as potential catalysts for ethylene epoxidation: a first-principles investigation

Liu, Xin; Yang, Yang; Chu, Minmin; Duan, Ting; Meng, Changgong; Han, Yu

doi:10.1039/c5cy01619c

Cited by 43 publications

(27 citation statements)

References 73 publications

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“…In addition, DFT calculations show that single atoms of transition metals can easily diffuse into pristine graphene to generate large metal clusters and reduce the performance of SACs. However, based on first-principles calculations, transition metal SACs embedded on graphene have been theoretically predicted as highly efficient catalysts for reactions such as CO oxidation, oxygen reduction and epoxidation of ethylene and propene, and include Au [169][170][171][172], Fe [173,174], Cu [175] and Pt [176] supported by defective graphene. Here, single metal atoms can be stabilized on graphene through stronger interactions between metal atoms and carbon vacancies in defective graphene in which once incorporated into the graphene lattice, single metal atoms can transition to adjacent lattice positions and reversibly switch their bonding between three and four nearest neighbors [68].…”

Section: Carbon-based Materialsmentioning

confidence: 99%

Single-Atom Catalysts: From Design to Application

Cheng

Zhang

Doyle

et al. 2019

Electrochem. Energ. Rev.

410

270

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Single-atom catalysis is a powerful and attractive technique with exceptional performance, drastic cost reduction and notable catalytic activity and selectivity. In single-atom catalysis, supported single-atom catalysts contain isolated individual atoms dispersed on, and/or coordinated with, surface atoms of appropriate supports, which not only maximize the atomic efficiency of metals, but also provide an alternative strategy to tune the activity and selectivity of catalytic reactions. This review will highlight the attributes of single-atom catalysis and summarize the most recent advancements in single-atom catalysts with a focus on the design of highly active and stable single atoms. In addition, new research directions and future trends will also be discussed.

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Section: Carbon-based Materialsmentioning

confidence: 99%

Single-Atom Catalysts: From Design to Application

Cheng

Zhang

Doyle

et al. 2019

Electrochem. Energ. Rev.

410

270

View full text Add to dashboard Cite

show abstract

“…As is well known, the sizes of metal nanoparticles [1][2][3][4][5][6][7][8][9][10][11][12][13][14] and oxide substrates 6,[15][16][17] are important factors in determining the activity of catalysts. However, the high costs and the finite resources of these noble metals limited their future applications as catalysts in large-scale production.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigations of non-noble metal single-atom catalysis: Ni₁/FeO_x for CO oxidation

Liang

Yang

Wang

et al. 2016

Catal. Sci. Technol.

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Significant progress has recently been made in single-atom catalysis involving noble metals. We report here a theoretical investigation on the catalytic mechanism of CO oxidation on a non-noble metal single-atom catalyst (SAC) Ni1/FeOx using density functional theory (DFT). The calculation results show that this new SAC Ni1/FeOx has high catalytic activity at room temperature for CO oxidation. The CO adsorption strength is a key factor in determining the catalytic activity for CO oxidation. Comparing with noble-metal Pt1/FeOx and Ir1/FeOx catalysts, the catalytic activity for CO oxidation on Ni1/FeOx is found to be comparable with that on Pt1/FeOx, but is considerably higher than that on Ir1/FeOx. Our theoretical prediction of this new non-noble metal Ni1/FeOx catalyst with high catalytic activity for CO oxidation at room temperature may find practical applications. The theoretical investigation provides fundamental understanding on the catalytic mechanism of singly-dispersed surface atoms and helps to stimulate further experimental study on highly active non-noble metal singleatom catalysts.

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“…Considering that Au nanoparticles either alone or supported on inert materials are efficient and selective catalysts for styrene oxidation, the epoxidation of ethylene was theoretically investigated in the presence of O 2 using Au atomically dispersed onto graphene. Herein, the defects on graphene played an important role in metal dispersion acting as strong trapping sites and making Au atoms active [79]. The authors suggested that the ethylene oxidation would involve the co-adsorption of both oxygen and ethylene with formation of a peroxametallacycle intermediate which undergoes a dissociation process to give ethylene oxide and one adsorbed O atom available to start another catalytic cycle.…”

Section: Graphene and Graphene Oxidementioning

confidence: 99%

Carbon-Based Materials for the Development of Highly Dispersed Metal Catalysts: Towards Highly Performant Catalysts for Fine Chemical Synthesis

et al. 2020

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Single-atom catalysts (SACs), consisting of metals atomically dispersed on a support, are considered as advanced materials bridging homogeneous and heterogeneous catalysis, representing the catalysis at the limit. The enhanced performance of these catalysts is due to the combination of distinct factors such as well-defined active sites, comprising metal single atoms in different coordination environments also varying its valence state and strongly interacting with the support, in this case porous carbons, maximizing then the metal efficiency in comparison with other metal surfaces consisting of metal clusters and/or metal nanoparticles. The purpose of this review is to summarize the most recent advances in terms of both synthetic strategies of producing porous carbon-derived SACs but also its application to green synthesis of highly valuable compounds, an area in which the homogeneous catalysts are classically used. Porous carbon-derived SACs emerge as a type of new and eco-friendly catalysts with great potential. Different types of carbon forms, such as multi-wall carbon nanotubes (MWCNTs), graphene and graphitic carbon nitride or even others porous carbons derived from Metal–Organic-Frameworks (MOFs) are recognized. Although it represents an area of expansion, experimentally and theoretically, much more future efforts are needed to explore them in green fine chemical synthesis.

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Defect stabilized gold atoms on graphene as potential catalysts for ethylene epoxidation: a first-principles investigation

Cited by 43 publications

References 73 publications

Single-Atom Catalysts: From Design to Application

Single-Atom Catalysts: From Design to Application

Theoretical investigations of non-noble metal single-atom catalysis: Ni₁/FeO_x for CO oxidation

Carbon-Based Materials for the Development of Highly Dispersed Metal Catalysts: Towards Highly Performant Catalysts for Fine Chemical Synthesis

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Defect stabilized gold atoms on graphene as potential catalysts for ethylene epoxidation: a first-principles investigation

Cited by 43 publications

References 73 publications

Single-Atom Catalysts: From Design to Application

Single-Atom Catalysts: From Design to Application

Theoretical investigations of non-noble metal single-atom catalysis: Ni1/FeOx for CO oxidation

Carbon-Based Materials for the Development of Highly Dispersed Metal Catalysts: Towards Highly Performant Catalysts for Fine Chemical Synthesis

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Theoretical investigations of non-noble metal single-atom catalysis: Ni₁/FeO_x for CO oxidation