An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(1 1 0) surface

Scaranto, Jessica; Mallia, Giuseppe; Harrison, N. M.

doi:10.1016/j.commatsci.2011.02.011

Cited by 49 publications

(28 citation statements)

References 47 publications

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“…The distances between Ti 5c and the oxygen of the adsorbate (O ads ) for both adsorption modes are reported in Table II 78 is given per molecule in Table III as a function of the coverage , for both the molecular and dissociative adsorption of water. The corresponding adsorption geometries are illustrated in Figs.…”

Section: -3mentioning

confidence: 99%

“…Although the symmetry effects discussed above are quite crucial, they have not been described in detail in previous studies 34,[42][43][44][45][46][47][48]66,100 . 78 are shown for relaxed geometries in two-molecule adsorption. Binding energies for molecular, dissociative, and mixed adsorption modes are shown as a function of coverage, alongside the number of symmetry operators in each calculation.…”

Section: Appendix B: Effect Of Symmetry Constraintsmentioning

confidence: 99%

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Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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Periodic hybrid-exchange density functional theory calculations are used to predict the structure of water on the rutile TiO 2 (110) surface ( 1 ML), which is an important first step towards understanding the photocatalytic processes that occur in solar water splitting. A detailed model describing the water-water and water-surface interactions is developed by exploring thoroughly the adsorption energetics. The possible adsorption mode-molecular, dissociative, or mixed-and the binding energy are studied as a function of coverage and arrangement, thus separation, of adsorbed species. These dependencies (coverage and arrangement) have a significant influence on the nature of the interactions involved in the H 2 O-TiO 2 system. The importance of both direct intermolecular and surface-mediated interactions between surface species is emphasized. Finally, to gain insight into the photooxidation of adsorbed species at the surface, the electronic structure of the predicted adsorbate-substrate geometries is analyzed in terms of total and projected density of states.

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Section: -3mentioning

confidence: 99%

Section: Appendix B: Effect Of Symmetry Constraintsmentioning

confidence: 99%

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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“…Moreover, an energetic decomposition scheme can be inspected, to describe energetically the change along the adsorption process, through a two part scheme of deformation/interaction 59 .…”

Section: Methodsmentioning

confidence: 99%

Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study

2015

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The adsorption of dibenzyl disulfide (DBDS) on a Cu(111) surface model was investigated by using density functional (DFT) calculations, considering energetic and electronic aspects. Several complexes were generated, where the bridge, hollow hcp, hollow fcc and top adsorption sites were considered. The results show that the Cu-S interaction guides the final complexes, and a secondary π-Cu weak interaction confers an extra stability. The complexes were grouped as physi-or chemi-sorption according to their adsorption energy applying a distortion decomposition model, with a preference by a double interaction of S with Cu (i.e. hollow hcp, and bridge sites). A degree of disulfide bond dissociation was observed in the complexes, being correlated with adsorption energies. From an electronic aspect, it was found that the electronic flow from copper to DBDS occurs in the most stables complexes, checked with charge analysis.These results are agreed with experimental revelations of copper corrosion on power transformers.

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“…2, the computed counterpoise corrected binding energy, BE, (defined in Appendix in Ref. [4,20]) is displayed for the following energy expressions: HF+MP2; B3LYP+MP2(B3LYP); HF+MP2(B3LYP). All the curves produce an attractive interaction binding the He atom to the surface in a potential well for which the position and depth of the minimum depend on the reference wavefunction.…”

Section: Resultsmentioning

confidence: 99%

An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He–MgO(100) interaction

2011

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A practical and efficient method for exploiting second order Rayleigh Schrödinger perturbation theory to approximate the correlation energy contribution to the London dispersion interaction is presented. The correlation energy is estimated as the Møller Plesset contribution (MP2) computed using single particle orbitals from hybrid exchange density functional theory (B3LYP) as the reference state. The total energy of the system is obtained by adding the Hartree-Fock energy to the MP2 contribution: a procedure denoted here as HF+MP2(B3LYP). This approach is adopted for the investigation of the He 2 dimer and of the He-MgO(001) interaction. HF+MP2(B3LYP) is able to predict the correct well depth and form of the potential at long range for both systems.In these systems, this approach has been found to be reliable and significantly less computational expensive than more sophisticated approaches for describing electronic correlation.

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An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(1 1 0) surface

Cited by 49 publications

References 47 publications

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study

An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He–MgO(100) interaction

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