Molecular and dissociative adsorption of water at low-index V2O5 surfaces: DFT studies using cluster surface models

Hejduk, Pawel; Szaleniec, Maciej; Witko, Małgorzata

doi:10.1016/j.molcata.2010.04.004

Cited by 20 publications

(13 citation statements)

References 38 publications

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“…Because the properties of nanostructures deviate considerably from their bulk complement, a comprehensive understanding at the molecular level is required to design functional devices. Significant efforts have been performed toward understanding the chemistry and physics of chalcopyrite, and as a result of these studies, a variety of interesting properties have been discovered. − It is well understood that the catalytic properties are intensely affected by the surface structures. The connection between atomic-scale properties and the macroscopic functionality is an effective factor to modify catalytic surfaces, and the first step is the adsorption of molecules on a catalyst surface through their activation and conversion.…”

Section: Introductionmentioning

confidence: 99%

“…A significant number of theoretical investigations were performed for exploring the capability of different CuFeS 2 surfaces on the adsorption of molecules. − Stirling et al, for example, analyzed the adsorption of H 2 O on the (100) surface using the density functional theory (DFT) and plane wave basis set, and the strongest chemisorption energy obtained was almost −54 kJ/mol. In a similar study, they studied the molecular adsorption of H 2 S on the (100) surface, and it was presented that the adsorption is favorable with an adsorption energy of almost −46 kJ/mol.…”

Section: Introductionmentioning

confidence: 99%

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CO₂ Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study

2019

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We have used the density functional theory within the plane-wave framework to understand the reconstruction of most stable (110) chalcopyrite surfaces. Reconstructions of the polar surfaces are proposed, and three different possible nonpolar terminations for the (110) surface, namely, I, II, and III, are investigated. A detailed discussion on stabilities of all three surface terminations is carried out. It is generally observed that the (110) chalcopyrite surfaces encounter significant reconstruction in which the metal Fe and Cu cations in the first atomic layer considerably move downward to the surface, while the surface S anions migrate slightly outward toward the surface. We also investigated the adsorption of the CO2 molecule on the three terminations for the (110) surface by exploring various adsorption sites and configurations using density functional theory calculations, in which long-range dispersion interactions are taken into consideration. We show that the CO2 molecule is adsorbed and activated, while spontaneous dissociation of the CO2 molecule is also observed on the (110) surfaces. Structural change from a neutral linear molecule to a negatively charged (CO2–δ) slightly or considerably bent species with stretched C–O bond distances are highlighted for description of the activation of the CO2 molecule. The results address the potential catalytic activity of the (110) chalcopyrite toward the reduction and conversion of CO2 to the organic molecule, which is appropriate to the production of liquid fuels.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

CO₂ Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study

2019

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“…In this article we use density functional theory (DFT) calculations with the PBE+ U functional to show that the α-V 2 O 5 (100) and α-V 2 O 5 (001) surfaces reconstruct and that the reconstructions affect surface chemistry. These surfaces have been studied with DFT before, and the surface energy, the electronic structure, oxygen-vacancy formation energy, and the adsorption energy of hydrogen, water, and ammonia have been calculated. Those calculations were based on a surface structure with bulk periodicity, and as a result the surface geometry was very similar to that of the bulk.…”

Section: Introductionmentioning

confidence: 99%

Reconstruction of Low-Index α-V₂O₅ Surfaces

Kristoffersen

Metiu

2015

J. Phys. Chem. C

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“…Theoretical tools have been used for studying the interaction of molecules with a plenty of surfaces. − Stirling et al, for example, performed detailed studies using DFT/plane waves to analyze the adsorption of H 2 O on the (100) pyrite surface considering both the molecular and dissociative pathways. They showed that the molecular pathway is the most stable, with an adsorption energy of around −13 kcal mol –1 , while the dissociative pathway is not favorable.…”

Section: Introductionmentioning

confidence: 99%

Water Adsorption on the Reconstructed (001) Chalcopyrite Surfaces

et al. 2011

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The interaction of water molecule with the reconstructed (001) chalcopyrite surfaces has been investigated by means of density functional calculations. All of the calculations were performed using periodic boundary conditions with SIESTA code. The structural parameters were compared with those obtained through PWscf code in order to evaluate the pseudopotentials and numerical basis set developed for this work. Two different surfaces were studied, namely, sulfur-terminated, (001)-S, and metal-terminated, (001)-M. The (001)-S surface reconstructs, forming disulfide dimers with a bond length of 2.23 Å. The (001)-M surface reconstructs, reordering the metal atoms in order to form planes of metal atoms and interlaced sulfur atoms. Different adsorption sites for the water molecule were investigated. The dissociative mechanism of the water molecule has also been analyzed in detail. For the (001)-S surface, the water adsorption on the iron atom is the preferred mechanism. The dissociative mechanism leads to structures which are, at least, 13 kcal mol À1 higher in energy than the water adsorbed on iron atom. For the (001)-M surface, no minima in the potential energy surface were found, and the water molecule prefers to form a hydrogen bond with the sulfur atoms. The dissociative mechanism for the water adsorption on (001)-M surface is thermodynamically unfavorable. The metal-alloy-like structure underneath of the sulfur atoms and the unfavorable water adsorption indicate that the surface presents some hydrophobic character. The influence of the water molecule in the reconstruction of the (001) chalcopyrite surface and in its reactivity is discussed.

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Molecular and dissociative adsorption of water at low-index V2O5 surfaces: DFT studies using cluster surface models

Cited by 20 publications

References 38 publications

CO₂ Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study

CO₂ Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study

Reconstruction of Low-Index α-V₂O₅ Surfaces

Water Adsorption on the Reconstructed (001) Chalcopyrite Surfaces

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Molecular and dissociative adsorption of water at low-index V2O5 surfaces: DFT studies using cluster surface models

Cited by 20 publications

References 38 publications

CO2 Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study

CO2 Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study

Reconstruction of Low-Index α-V2O5 Surfaces

Water Adsorption on the Reconstructed (001) Chalcopyrite Surfaces

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Product

Resources

About

CO₂ Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study

CO₂ Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study

Reconstruction of Low-Index α-V₂O₅ Surfaces