Reactions of vinyl groups on a model chromia surface: Vinyl chloride on stoichiometric α-Cr2O3

McKee, Mary A.; Ma, Qiang; Mullins, David R.; Neurock, Matthew; Cox, David F.

doi:10.1016/j.susc.2008.11.016

Cited by 3 publications

(2 citation statements)

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“…The Cr 2 O 3 surface and surface reactivity have been recently modeled with the use of ab initio methods. − We recently undertook the theoretical study of water adsorption on the basal plane of Cr 2 O 3 , α-(0001)-Cr 2 O 3 by means of GGA +U (on-site Coulomb repulsion, see Computational Details). , Several water coverages were studied, and the termination of the surface as a function of the ( T , P ) conditions was calculated.…”

Section: Introductionmentioning

confidence: 99%

Biomaterial−Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr₂O₃

2010

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The adsorption of glycine, the smallest amino acid and building block of proteins, on a Cr 2 O 3 surface, taken as a model of stainless steel surfaces, was studied by means of GGA + U (on site Coulomb repulsion). The role of coverage on the adsorption mode and the self-assembly properties were explored. The dispersion contribution to the adsorption energies was also calculated. Glycine adsorbs at low and high coverage in the anionic form. The adsorption is driven by the formation of iono-covalent bonds with the Cr surface atoms. The most stable configurations correspond to maximization of the bonds (Cr-O and Cr-N), where the O or N atoms replace O atoms from the missing anionic plane above the terminal Cr plane. To maximize the bonds formation and minimize lateral repulsion, glycine lies parallel to the surface at low coverage and has a bent orientation at high coverage. The inclusion of dispersion forces strengthens this trend. At mean coverage under the ML, clusterization of high density domains may coexist with domains of lower coverage at the surface. At saturation, a glycinate monolayer with a 1:1 Gly:Cr ratio is formed.

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Section: Introductionmentioning

confidence: 99%

Biomaterial−Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr₂O₃

2010

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“…Theoretical studies have been performed on anhydrous Cr 2 O 3 surface to study the interactions with molecules like methanol, methylamine, methylene, vinyl chloride, sulfur dioxide, glycine, hydrogen, chlorine, and sulfur atoms . However, oxide surfaces that are exposed to aqueous solutions easily react with water molecules, which in turn dissociate, forming hydroxyl groups at the surface.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of Monoethanolamine Adsorption on Hydroxylated Cr₂O₃Surfaces

et al. 2015

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The adsorption of monoethanolamine (MEA), a wellknown CO 2 capture amine, on the hydroxylated (0001)-Cr 2 O 3 surface was investigated by periodic density functional theory calculations and complementary ab initio molecular dynamics. Two different adsorption modes were investigated: adsorption of MEA above the hydroxylated surface and substitution of a surface water molecule by MEA. Several MEA coverages were studied from 0.25 to 1 monolayer. An atomistic thermodynamic approach was used to take into account the effects of temperature and solvation on the MEA adsorption process in aqueous solution. MEA can adsorb on the surface in a parallel orientation, and Hbonds are formed between amine and alcohol groups and different (H)OH groups at the surface. In the gas phase at 0 K, the formation of a monolayer (ML) of MEA above the surface is the most favorable adsorption mode. In aqueous solution at 298.15K, calculations have suggested that MEA adsorbs above the hydroxylated Cr 2 O 3 surface with a density of 2.37 MEA/nm 2 (0.5 ML). However, the substitution process was found to be endothermic at temperatures above 298.15 K.

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Reactions of ethylidene on a model chromia surface: 1,1-dichloroethane on stoichiometric α-Cr2O3 (101¯2)

et al. 2011

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Reactions of vinyl groups on a model chromia surface: Vinyl chloride on stoichiometric α-Cr2O3

Cited by 3 publications

References 31 publications

Biomaterial−Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr₂O₃

Biomaterial−Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr₂O₃

Density Functional Theory Study of Monoethanolamine Adsorption on Hydroxylated Cr₂O₃Surfaces

Reactions of ethylidene on a model chromia surface: 1,1-dichloroethane on stoichiometric α-Cr2O3 (101¯2)

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Reactions of vinyl groups on a model chromia surface: Vinyl chloride on stoichiometric α-Cr2O3

Cited by 3 publications

References 31 publications

Biomaterial−Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr2O3

Biomaterial−Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr2O3

Density Functional Theory Study of Monoethanolamine Adsorption on Hydroxylated Cr2O3Surfaces

Reactions of ethylidene on a model chromia surface: 1,1-dichloroethane on stoichiometric α-Cr2O3 (101¯2)

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Biomaterial−Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr₂O₃

Biomaterial−Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr₂O₃

Density Functional Theory Study of Monoethanolamine Adsorption on Hydroxylated Cr₂O₃Surfaces