Recent advances in the use of curved single crystal surfaces

Auras, Sabine V.; Juurlink, Ludo B. F.

doi:10.1016/j.progsurf.2021.100627

Cited by 18 publications

(19 citation statements)

References 101 publications

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“…The crystal shape, size, and orientation are specified in the notation of Auras and Juurlink as c -Ag(111)[11̅0]R31° . A-type steps are characterized by a square arrangement of atoms along the step facet, while B-type steps have a triangular arrangement of atoms . We show that the extent of surface reconstructions of the (111) terraces was dependent on the terrace width and step geometry.…”

Section: Introductionmentioning

confidence: 98%

“…Curved single-crystal surfaces provide a powerful approach for connecting chemical reactivity to step density and geometry. ,− The curved surfaces expose a systematic range of step defect densities where the step geometry and terrace widths are indexed by the position across the face of the curved single-crystal surface. Auras and Juurlink recently reviewed the advances in the applications of such crystals in surface science and catalysis . While many different metallic and, more recently, metal oxide materials have been used, curved Ag surfaces appeared in only three studies thus far. − Crystals with a (111) apex separating sides containing A- and B-type steps − and a symmetric crystal with a (100) apex and A′-type steps both predominantly exhibited the expected variation in step density across the crystal.…”

Section: Introductionmentioning

confidence: 99%

“…In this paper, we report results from an investigation of atomic oxygen adsorption on a curved Ag(111) single-crystal surface with two types of close-packed steps, A-type and B-type. The crystal shape, size, and orientation are specified in the notation of Auras and Juurlink as c -Ag(111)[11̅0]R31° . A-type steps are characterized by a square arrangement of atoms along the step facet, while B-type steps have a triangular arrangement of atoms .…”

Section: Introductionmentioning

confidence: 99%

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Structural Inhibition of Silver Surface Oxidation

et al. 2021

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Surface structure and oxidation are key to silver-based heterogeneous catalysis. Prevention of surface reconstruction may favor electrophilic oxygen, which is believed to be the active species in silver-catalyzed oxidation. To determine whether terrace width or step geometry enables control of oxidation and concomitant reconstruction, we investigated oxidation of the topmost layer of a curved Ag(111) crystal. This crystal contains a range of terrace widths having either A- or B-type step geometries. Atomic oxygen was used to facilitate oxidation, temperature-programmed desorption quantified the extent of oxygen adsorption, and scanning tunneling microscopy characterized the formation of reconstructed areas. While A-type steps prove to have little influence, B-type steps hinder reconstruction. We attribute the difference to geometric-dependent growth mechanisms of silver oxide surface reconstructions.

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Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural Inhibition of Silver Surface Oxidation

et al. 2021

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“…Experiments, on the contrary, can more easily investigate MMSRs on large unit cells, e.g., by employing well-defined stepped surfaces or curved crystals. 7 − 12 …”

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confidence: 99%

“…Computational research is particularly limited by the unit cell size of the investigated surface because the computational cost scales rapidly with the cell size and concomitant number of atoms. Experiments, on the contrary, can more easily investigate MMSRs on large unit cells, e.g., by employing well-defined stepped surfaces or curved crystals. − …”

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confidence: 99%

Accurate Simulations of the Reaction of H₂on a Curved Pt Crystal through Machine Learning

Gerrits

2021

J. Phys. Chem. Lett.

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Theoretical studies on molecule–metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D 2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities.

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Trendbericht Physikalische Chemie 2023 (2/3): Chemical reaction dynamics and kinetics

Meyer¹,

Borodin²

2023

Nachr Chem

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Stickstoff‐ und Kohlenstoffverbindungen im interstellaren Staub verraten, wie Sterne entstehen. Diese Moleküle haben Weltraumforscher:innen mit hochauflösender Rotationsspektroskopie detektiert und dazu die Verhältnisse im All im Labor nachgestellt. Wie organische Reaktionen wie nukleophile Substitution auf Molekülebene ablaufen, lässt sich mit Molekularstrahlmethoden herausfinden. Streumethoden dienen dazu, Reaktionen auf Oberflächen auf atomarer Ebene zu erfassen. Zeitaufgelöste Beugungsmethoden mit ultrakurzen Elektronen oder Röntgenphotonen werden zunehmend auf chemische Fragen angewandt, um Strukturen transienter Zustände zu beobachten.

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Recent advances in the use of curved single crystal surfaces

Cited by 18 publications

References 101 publications

Structural Inhibition of Silver Surface Oxidation

Structural Inhibition of Silver Surface Oxidation

Accurate Simulations of the Reaction of H₂on a Curved Pt Crystal through Machine Learning

Trendbericht Physikalische Chemie 2023 (2/3): Chemical reaction dynamics and kinetics

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Recent advances in the use of curved single crystal surfaces

Cited by 18 publications

References 101 publications

Structural Inhibition of Silver Surface Oxidation

Structural Inhibition of Silver Surface Oxidation

Accurate Simulations of the Reaction of H2on a Curved Pt Crystal through Machine Learning

Trendbericht Physikalische Chemie 2023 (2/3): Chemical reaction dynamics and kinetics

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Accurate Simulations of the Reaction of H₂on a Curved Pt Crystal through Machine Learning