Ab initio  prediction of the equilibrium shape of supported Ag nanoparticles on α-Al 2 O 3 (0  0  0  1)

García-Mota, Mónica; Rieger, Michael; Reuter, Karsten

doi:10.1016/j.jcat.2014.10.009

Cited by 30 publications

(28 citation statements)

References 55 publications

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“…6 Many approaches have been developed to achieve higher selectivity to EO, including morphology and size control of the TM NPs, alloying with different TMs and the utilization of novel promoters. [10][11][12][13][14][15][16][17] Au is also a Group IB metal but has long been considered to be catalytic inert due to its nobleness in bulk form. Torres et al studied the epoxidation mechanism of ethylene on an oxygen-atom-covered Au(111) surface theoretically.…”

Section: Introductionmentioning

confidence: 99%

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

Liu

Yang

Chu

et al. 2016

Catal. Sci. Technol.

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Section: Introductionmentioning

confidence: 99%

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

Liu

Yang

Chu

et al. 2016

Catal. Sci. Technol.

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“… 3 , 4 In ethylene epoxidation under industrial reaction conditions (200–250 °C, 15–20 bar), the initially metallic silver particles partially oxidize, forming a unique silver and oxygen containing surface for the catalytic reaction. 5 , 6 A profound influence of the chemical composition, size, and shape of nanoparticles on the catalytic performance has been demonstrated for many reactions including epoxidation reactions. 7 − 9 Furthermore, the impact of the catalytic reaction itself on the structure of the catalyst particles, resulting in dynamic behavior, has been emphasized.…”

mentioning

confidence: 99%

“… 7 − 9 Furthermore, the impact of the catalytic reaction itself on the structure of the catalyst particles, resulting in dynamic behavior, has been emphasized. 6 , 10 − 12 This necessitates a detailed understanding of how catalytically active structures evolve under reaction conditions to establish much-sought structure-performance relations.…”

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confidence: 99%

Reversible Restructuring of Silver Particles during Ethylene Epoxidation

et al. 2018

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The restructuring of a silver catalyst during ethylene epoxidation under industrially relevant conditions was investigated without and with vinyl chloride (VC) promotion. During non-VC-promoted ethylene epoxidation, the silver particles grow and voids are formed at the surface and in the bulk. Electron tomography highlighted the presence of voids below the Ag surface. A mechanism is proposed involving reconstruction of the silver lattice and defect sites induced by oxygen adsorption on the external surface and grain boundaries, which finally create pores. Promotion of the catalytic reaction by VC suppresses to a significant extent void formation. The use of VC also redisperses silver particles, initially grown during ethylene epoxidation without VC. This process is rapid as the average size decreased from 172 to 136 nm within 2 h. These insights emphasize the dynamic nature of the silver particles during the ongoing ethylene epoxidation reaction and indicate that particle size and morphology strongly depend on reaction conditions.

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“…This reduces the computational burden to such an extent that in fact first-principles electronic structure methods like DFT may directly be employed to produce these numbers. This approach is for instance commonly followed to determine nanoparticle shapes in heterogeneous catalysis [68][69][70]. It has also been used for growth applications from solutions, where also any solvent influences have been neglected [71,72].…”

Section: Crystal Structure and Shape Predictionmentioning

confidence: 99%

In Silico Prediction of Growth and Dissolution Rates for Organic Molecular Crystals: A Multiscale Approach

2017

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Solution crystallization and dissolution are of fundamental importance to science and industry alike and are key processes in the production of many pharmaceutical products, special chemicals, and so forth. The ability to predict crystal growth and dissolution rates from theory and simulation alone would be of a great benefit to science and industry but is greatly hindered by the molecular nature of the phenomenon. To study crystal growth or dissolution one needs a multiscale simulation approach, in which molecular-level behavior is used to parametrize methods capable of simulating up to the microscale and beyond, where the theoretical results would be industrially relevant and easily comparable to experimental results. Here, we review the recent progress made by our group in the elaboration of such multiscale approach for the prediction of growth and dissolution rates for organic crystals on the basis of molecular structure only and highlight the challenges and future directions of methodic development.

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Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al 2 O 3 (0 0 0 1)

Cited by 30 publications

References 55 publications

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

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

Reversible Restructuring of Silver Particles during Ethylene Epoxidation

In Silico Prediction of Growth and Dissolution Rates for Organic Molecular Crystals: A Multiscale Approach

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