A temperature dependent investigation of the adsorption of CO on Pt(111) using low-temperature single crystal adsorption calorimetry

Hörtz, Peter; Ruff, Philip

doi:10.1016/j.susc.2015.04.018

Cited by 11 publications

(11 citation statements)

References 44 publications

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“…Extensive experimental ,,,,, and theoretical − work on Pt–CO systems allows for significant data for parametrizing a force field for the Pt–CO interaction. The Pt–CO model used here has evolved from our previous models , in order to improve the difference in energy between the preferred atop and bridge sites described by recent DFT calculations .…”

Section: Methodsmentioning

confidence: 99%

CO-Induced Restructuring on Stepped Pt Surfaces: A Molecular Dynamics Study

2016

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The effects of plateau width and step edge kinking on carbon monoxide (CO)-induced restructuring of platinum surfaces were explored using molecular dynamics (MD) simulations.Platinum crystals displaying four different vicinal surfaces [(321), (765), (112), and (557)] were constructed and exposed to partial coverages of carbon monoxide. Platinum-CO interactions were fit to recent experimental data and density functional theory (DFT) calculations, providing a classical interaction model that captures the atop binding preference on Pt. The differences in Pt−Pt binding strength between edge atoms on the various facets were found to play a significant role in step edge wandering and reconstruction events. Because the mechanism for step doubling relies on a stochastic meeting of two wandering edges, the widths of the plateaus on the original surfaces was also found to play a role in these reconstructions. On the Pt(321) surfaces, the CO adsorbate was found to assist in reordering the kinked step edges into straight {100} edge segments.2

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Section: Methodsmentioning

confidence: 99%

CO-Induced Restructuring on Stepped Pt Surfaces: A Molecular Dynamics Study

2016

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“…1 a), accompanied by spikes in the image, because the fast diffusion of CO molecules cannot be followed by the scanning tip. Both experimental measurements [9,19] and theoretical calculations [1] have shown that the adsorption energy of CO on Pt(111) is about 1.5-1.6 eV. The previous study has also suggested that the diffusion barrier of CO at 0.1 ML is about 0.2 eV [20] .…”

Section: Surface Co Coverage ( θ Co ) < 02 MLmentioning

confidence: 95%

“…For θ CO < 0. [19,35] . At this stage, the lateral CO -CO repulsive interaction starts to undermine the binding strength of CO on Pt(111) and induce the adsorption geometry not seen at low CO coverages.…”

Section: The Hexagonal Compressed Co Overlayer With Moiré Patternmentioning

confidence: 99%

CO adsorption on a Pt(111) surface partially covered with FeO x nanostructures

Yang

Ning

Liu

et al. 2017

Journal of Energy Chemistry

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“…Some molecules, such as carbon monoxide, have been studied widely, and therefore the influence of surface material, crystal orientation, surface temperature, and coverage is well-known . Benzene (BZ) has also been studied in detail. , It is a molecule of technological interest and a feasible model system to study with theoretical methods.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of Acetonitrile, Benzene, and Benzonitrile on Pt(111): Single Crystal Adsorption Calorimetry and Density Functional Theory

et al. 2017

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Single crystal adsorption calorimetry on Pt(111) surfaces allows us to study the influence of different functional groups on heats of adsorption. At zero coverage we find 103, 194, and 325 kJ/mol for acetonitrile, benzene, and benzonitrile, respectively. This leads to the idea of summing up the heats of adsorption of acetonitrile and benzene, assuming that the total heat of adsorption of benzonitrile is due to the combined effect of isolated functional groups. This idea is discussed in light of the recent literature regarding nitrile adsorption on metal surfaces and further investigated theoretically by density functional theory. In order to figure out the importance of dispersive effects on the heats of adsorption, van der Waals corrected calculations are performed considering different binding modes and surface reconstructions.

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A temperature dependent investigation of the adsorption of CO on Pt(111) using low-temperature single crystal adsorption calorimetry

Cited by 11 publications

References 44 publications

CO-Induced Restructuring on Stepped Pt Surfaces: A Molecular Dynamics Study

CO-Induced Restructuring on Stepped Pt Surfaces: A Molecular Dynamics Study

CO adsorption on a Pt(111) surface partially covered with FeO x nanostructures

Adsorption of Acetonitrile, Benzene, and Benzonitrile on Pt(111): Single Crystal Adsorption Calorimetry and Density Functional Theory

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