A force field for simulating ethanol adsorption on Au(111) surfaces. A DFT study

Fartaria, Rui P. S.; Freitas, Filomena; Fernandes, Fernando M. S. Silva

doi:10.1002/qua.21402

Cited by 23 publications

(45 citation statements)

References 25 publications

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“…However, recent years have witnessed the rapid development of computational technology, making the reaction simulation at catalyst surface technically feasible. For simplifying simulation work, many publications have purely focused on the ethanol or water alone adsorption and associated decomposition on single metal clusters [135][136][137][138][139]. Various methodologies have been developed to reasonably represent catalyst surface for obtaining more accurate simulation results.…”

Section: Computational Approachesmentioning

confidence: 99%

Catalytic Hydrogen Production from Bioethanol

Song

2017

Hydrogen Production Technologies

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Section: Computational Approachesmentioning

confidence: 99%

Catalytic Hydrogen Production from Bioethanol

Song

2017

Hydrogen Production Technologies

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“…To investigate the mechanisms involved in the adsorption and self-assembly of solvated molecules on noblemetal electrodes, the PES should describe the interactions between the molecular species present in the liquid phase as well as the interactions between those species and the electrodes, as a function of distances and orientation angles. One of our recent studies [7,8] is focused on the adsorption and self-assembly of alkylthiols, solvated by ethanol, on Au(111) surfaces, regarding the mechanisms of physisorption and chemisorption, the formation of self-assembled monolayers and the structure of the double-layer. To the best of our knowledge, however, there is a lack of force fields, based on quantum mechanical calculations, for the interaction of ethanol with gold electrodes, in particular relatively to the Au(111) surface.…”

Section: Adsorption and Self-assemblymentioning

confidence: 99%

“…The theory level chosen for the calculations was the B3LYP method with the LanL1MB basis set applied to the Au atoms and the 6-31G basis set for the H, C and O atoms [8].…”

Section: Dft Calculationsmentioning

confidence: 99%

“…The fit of the analytical PES to the DFT results was performed by means of genetic algorithms, using an Au(111) double layered electrode with 74 Au atoms in order to minimize border effects from the surface. The details and the fitting parameters can be seen elsewhere [8]. The interaction energy between an ethanol molecule and the surface is calculated by the sum of EtOH Au U − over all the Au atoms in the surface.…”

Section: Fitting the Potential Energy Surfacementioning

confidence: 99%

“…To test the proposed force field preliminary Monte Carlo (MC) simulations were performed in the canonical ensemble (NVT) at 298 K. The computational details are presented elsewhere [8]. However, it is worth mentioning that the ethanolethanol inter and intra molecular interactions were modelled by the OPLS potentials of Jorgensen et al [13].…”

Section: Monte Carlo Simulationsmentioning

confidence: 99%

See 2 more Smart Citations

Computer Simulation of Solution/Electrode Interfaces

Fernandes

Fartaria

Latino

et al. 2007

Port. Electrochim. Acta

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This article is based on the plenary lecture that I was invited to present in the XIV Encontro da Sociedade Portuguesa de Electroquímica and X Iberic Meeting of Electrochemistry, a meeting which was "a tribute to the late Professor César Viana". The best way I found to honour his memory was to review the highlights of a recent investigation on the computer simulation of solution/electrode interfaces carried out at our molecular simulation group, which would never happen without the enthusiasm and support of Prof. César Viana. In this paper we focus on the determination, from first principles, of the interaction potentials between ethanol and gold surfaces aiming at their use in the computer simulation of adsorption and self-assembly processes on noble metal electrodes. An analytical force field has been proposed and fitted to DFT results, by means of genetic algorithms. The force field has been tested against Monte Carlo simulations. Finally, the non-trivial, or even impossible, task of finding analytical functions that accurately match ab initio/DFT data, when many molecular degrees of freedom are involved, is briefly reviewed. The alternative of using neural networks to approach potential energy surfaces (PES) is presented and applied to the specific case of the ethanol-Au interactions. The article is signed by the persons who mainly contributed to this work. They all praised very much Prof. César Viana. It is our tribute to his memory.

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Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface

Chen

Yang

2018

ChemPhysChem

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The adsorption of ions on a graphene surface is very important to control relevant graphene-based processes. In this work, a multiscale simulation was carried out to study the adsorption of Na /Cl ions on graphene by combining quantum mechanics calculations and molecular dynamics (MD) simulations. The interaction energies of the ions with graphene were computed using density functional theory (DFT). It was found that the ions show strong interaction with a graphene cluster and the overwhelming portion of the interaction energy is the ion-π orbital interaction. The large orbital interaction can be ascribed to the two contributions arising from the ion-induced polarization of graphene and the charge transfer between ion and graphene. Their different contribution degrees reveal that the polarization effect plays a main role on the orbital interaction for ion adsorption. Comparatively, for Na/Cl atom adsorption, the charge transfer shows large part to the orbital interaction with weak atom-induced polarization. The obtained interaction energies were applied to develop new interaction potentials between ion and graphene, and then MD simulations were used to study the interfacial adsorption behavior of Na /Cl aqueous solution onto the graphene surface. Due to enhanced ion-π interactions, Na /Cl cooperatively demonstrates a strong ion adsorption layer through direct contact with the hydrophobic graphene surface. Our simulation result presents a new understanding of ion-graphene interactions.

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A force field for simulating ethanol adsorption on Au(111) surfaces. A DFT study

Cited by 23 publications

References 25 publications

Catalytic Hydrogen Production from Bioethanol

Catalytic Hydrogen Production from Bioethanol

Computer Simulation of Solution/Electrode Interfaces

Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface

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