Comparison of energy-distribution functions calculated for gas–solid and liquid–solid adsorption data

Dąbrowski, A.; Bülow, Martin

doi:10.1016/s0927-7757(02)00331-x

Cited by 19 publications

(14 citation statements)

References 13 publications

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“…73,99,100 These studies are complemented by computational work 101-103 that corroborate surface energies and interfacial structure determined from experiments. For instance, Hase and Schneider and co-workers have used molecular dynamics simulations to predict that n-octane molecules adopt a flat orientation at the vapor/R-alumina interface.…”

Section: Introductionmentioning

confidence: 69%

Pentane, Hexane, Cyclopentane, Cyclohexane, 1-Hexene, 1-Pentene,cis-2-Pentene, Cyclohexene, and Cyclopentene at Vapor/α-Alumina and Liquid/α-Alumina Interfaces Studied by Broadband Sum Frequency Generation

2009

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The molecular orientation and structure of adsorbates at oxide interfaces is driven by surface-molecule and molecule-molecule interactions and is useful for predicting reactivity and product selectivity in heterogeneous chemical reactions, including those important in catalytic processes. Using broadband vibrational sum-frequency generation spectroscopy, we probed cyclic and acyclic alkanes and olefins at buried vapor/solid and liquid/ solid interfaces of the R-alumina (0001) surface under ambient conditions. The spectroscopic signatures of the adsorbates were measured and compared with bulk phase spectra and spectra of model surfaces containing hydrocarbons covalently linked to glass slides using silane chemistry. By utilizing appropriate polarization combinations, the orientations of hydrocarbons adsorbed from the vapor were evaluated and compared to the hydrocarbon orientations at the liquid/solid interface. The data support a proposed orientation for n-alkanes and cycloalkanes at the liquid/solid interface in which the hydrocarbons lie with the planes of their carbon backbones parallel to the surface, whereas at the vapor/solid interface, the adsorbates are oriented with their carbon backbones in an orientation neither parallel nor perpendicular to the surface. The surface vibrational spectra of olefins at both types of interfaces indicate that their orientations differ from saturated counterparts, and their unique spectral signatures allow differentiation of adsorbed olefins from alkanes.

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Section: Introductionmentioning

confidence: 69%

Pentane, Hexane, Cyclopentane, Cyclohexane, 1-Hexene, 1-Pentene,cis-2-Pentene, Cyclohexene, and Cyclopentene at Vapor/α-Alumina and Liquid/α-Alumina Interfaces Studied by Broadband Sum Frequency Generation

2009

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“…Validation of simulation predictions. When possible, simulation data should be compared to desorption energies estimated from temperature-programmed desorption experiments (Slayton et al 1995), chromatographic results, and batch techniques (Partyka and Douillard 1995;Askin and Inel 2001;Dabrowski et al 2003;Diaz et al 2004). Electron energy loss spectroscopy (Machida et al 2002) and attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) (Dubowski et al 2004;Almeida et al 2008) can be used to study surface species on flat surfaces.…”

Section: Simulation Detailsmentioning

confidence: 99%

Hydrocarbon Behavior at Nanoscale Interfaces

Cole¹,

Ok²,

Striolo³

et al. 2013

Reviews in Mineralogy and Geochemistry

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“…Assuming that the local adsorption isotherm has the same functional form for all sites the adsorption isotherm is given by: where is the total uptake at pressure . Inversion of this integral equation allows recovering the distribution function from the experimental isotherm [35][36][37] The above expression can be extended to the evolution of the absorbance of the IR spectra of the adsorbate recorded at equilibrium pressure:…”

Section: Inversion Of Infrared Spectra (2d-iris [33])mentioning

confidence: 99%

Catalysis by sulfides: Advanced IR/CO spectroscopy for the identification of the most active sites in hydrodesulfurization reactions

Oliviero

Travert

Garcia

et al. 2021

Journal of Catalysis

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Comparison of energy-distribution functions calculated for gas–solid and liquid–solid adsorption data

Cited by 19 publications

References 13 publications

Pentane, Hexane, Cyclopentane, Cyclohexane, 1-Hexene, 1-Pentene,cis-2-Pentene, Cyclohexene, and Cyclopentene at Vapor/α-Alumina and Liquid/α-Alumina Interfaces Studied by Broadband Sum Frequency Generation

Pentane, Hexane, Cyclopentane, Cyclohexane, 1-Hexene, 1-Pentene,cis-2-Pentene, Cyclohexene, and Cyclopentene at Vapor/α-Alumina and Liquid/α-Alumina Interfaces Studied by Broadband Sum Frequency Generation

Hydrocarbon Behavior at Nanoscale Interfaces

Catalysis by sulfides: Advanced IR/CO spectroscopy for the identification of the most active sites in hydrodesulfurization reactions

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