Molecular oxygen adsorption on electropositive nano gold tips

Tielens, Frederik; Andrés, Juán; Chau, T-D.; Bocarmé, Thierry Visart de; Kruse, Norbert; Geerlings, Pau̧l

doi:10.1016/j.cplett.2006.02.006

Cited by 40 publications

(32 citation statements)

References 28 publications

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“…The presence of O2 + thus reflects gas phase ionisation of oxygen close to the tip rather than molecular adsorption. These results are in agreement with DFT models proving that no O2 dissociation will occur in the presence of an external electric field [208]. The size of the Au tip samples is of several tens of nanometres diameter and notoriously not active in catalysis for CO oxidation.…”

Section: Processes On Au Tips Propagation Waves During Co/o 2 Interacsupporting

confidence: 79%

Dynamic Processes on Gold-Based Catalysts Followed by Environmental Microscopies

et al. 2017

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Abstract:Since the early discovery of the catalytic activity of gold at low temperature, there has been a growing interest in Au and Au-based catalysis for a new class of applications. The complexity of the catalysts currently used ranges from single crystal to 3D structured materials. To improve the efficiency of such catalysts, a better understanding of the catalytic process is required, from both the kinetic and material viewpoints. The understanding of such processes can be achieved using environmental imaging techniques allowing the observation of catalytic processes under reaction conditions, so as to study the systems in conditions as close as possible to industrial conditions. This review focuses on the description of catalytic processes occurring on Au-based catalysts with selected in situ imaging techniques, i.e., PEEM/LEEM, FIM/FEM and E-TEM, allowing a wide range of pressure and material complexity to be covered. These techniques, among others, are applied to unravel the presence of spatiotemporal behaviours, study mass transport and phase separation, determine activation energies of elementary steps, observe the morphological changes of supported nanoparticles, and finally correlate the surface composition with the catalytic reactivity.

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Section: Processes On Au Tips Propagation Waves During Co/o 2 Interacsupporting

confidence: 79%

Dynamic Processes on Gold-Based Catalysts Followed by Environmental Microscopies

et al. 2017

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“…This code allows for periodic DFT calculations using pseudopotentials and a plane-wave basis set, also used with success in our former studies on the adsorption properties of metal surfaces [12][13][14]. The Perdew-Burke-Ernzerhof (PBE) functional [15][16][17], has been chosen to perform the periodic DFT calculations.…”

Section: Computational Detailsmentioning

confidence: 99%

Elucidation of the low coverage chiral adsorption assembly of l-lysine on Cu(110) surface: A theoretical study

Tielens

Humblot²,

Pradier³

2008

Surface Science

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“…[55][56] The Perdew-Burke-Ernzerhof (PBE) functional [57][58] was chosen to perform the periodic DFT calculations with accuracy on the overall convergence tested elsewhere. [59][60][61][62] The valence electrons were treated explicitly and their interactions with the ionic cores are described by the Projector Augmented-Wave method (PAW), 28,[37][38] which allows to use a low energy cut off equal to 400 eV for the plane-wave basis.…”

Section: Description Of the Dft Modelsmentioning

confidence: 99%

Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles

et al. 2017

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Nanophase segregation of a bi-component thiol self-assembled monolayer is predicted using atomistic molecular dynamics simulations and experimentally confirmed. The simulations suggest the formation of domains rich in acid-terminated chains, on one hand, and of domains rich in amide-functionalized ethylene glycol oligomers, on the other hand. In particular, within the amide-ethylene glycol oligomers region, a key role is played by the formation of inter-chain hydrogen bonds. The predicted phase segregation is experimentally confirmed by the synthesis of 35 and 15 nm gold nanoparticles functionalized with several binary mixtures of ligands. An extensive study by transmission electron microscopy and electron tomography using silica selective heterogeneous nucleation on acid-rich domains to provide electron contrast supports simulations and highlights patchy nanoparticles with a trend towards Janus nano-objects depending on the nature of the ligands and the particle size. These results validate our computational platform as an effective tool to predict nanophase separation in organic mixtures on a surface and drive further exploration of advanced nanoparticle functionalization.

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Molecular oxygen adsorption on electropositive nano gold tips

Cited by 40 publications

References 28 publications

Dynamic Processes on Gold-Based Catalysts Followed by Environmental Microscopies

Dynamic Processes on Gold-Based Catalysts Followed by Environmental Microscopies

Elucidation of the low coverage chiral adsorption assembly of l-lysine on Cu(110) surface: A theoretical study

Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles

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