The interaction of water with solid surfaces: Fundamental aspects

Thiel, Patricia A.; Madey, Theodore E.

doi:10.1016/0167-5729(87)90001-x

Cited by 2,316 publications

(1,797 citation statements)

References 266 publications

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“…This result is quite different from the work function results reported for the adsorption of H2O on the low index planes of the Pt large single crystal or a Pt polycrystal surface, which are obtained using other methods [1,4,5]; in the latter cases a distinct lowering of Φ occurs.…”

Section: Introductioncontrasting

confidence: 99%

“…A review and discussion on the experimental and theoretical results of studies of the interaction of water with solid surfaces are given in a unique monograph by Thiel and Madey [1]. Among many interesting problems (511) there are the ones concerning the interaction of H2 O molecules with metallic surfaces under conditions of a high electric field.…”

Section: Introductionmentioning

confidence: 99%

“…There have been no direct investigations reported on the diffusion of water for H2 O molecules on metal surfaces, so far. The problem is in detail discussed by Thiel and Madey [1].…”

Section: Introductionmentioning

confidence: 99%

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Adsorption of H₂O on Pt Field Emitter: Surface Diffusion and Field-Induced Effects

1995

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Adsorption of an Η2 O layer onto a Pt field emitter tip under the influence of an electric field and the surface dichusioii of water were studied by using the field electron microscopy method. The presence of a negative field (field electron microscopy mode of operation), examined in the range of 33-44 MV/cm, significantly reduced the water coverage on the emitter at temperatures above 120 K. The reduction could also occur upon drawing a high density field emission current when the emitter was kept at 78 K. Surface dichusion of water, which was observed in the temperature range 120-132 K, corresponded to the "unrolling the carpet" mechanism and started from a water multilayer to a surface region water-and/or hydrogeri-submonolayer covered. This was accompanied by the transitioii process from the state of the current-and field-induced redistribution of Η2O to the state of thermal equilibrium. The activatioii energy of the dichusioii was found to be 19 and 25 kJ/mol depending oii the crystallographic direction. A positive electric field of 44 MV/cm, which was applied at temperatures of the substrate in excess of 121 K, decreased the field emission of the system and raised the desorptioii temperature of the layer over 720 K. It is assumed that the negative electric field causes reorientation of Η2 O molecules at the surface of platinum tip. The positive as well as negative electric fields promote the field desorption of water, which is in accordance with the results reported before.

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Section: Introductioncontrasting

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Adsorption of H₂O on Pt Field Emitter: Surface Diffusion and Field-Induced Effects

1995

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“…Experiment [21] and ab-initio studies [22] have shown that water molecules interact with a crystalline platinum surface by adsorbing on top sites and orienting their dipole along the plane of the electrode.…”

Section: Scope Of the Modelmentioning

confidence: 99%

Water at an electrochemical interface—a simulation study

et al. 2009

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The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable hydrophilic metal, supporting image charge interactions with charged species, and it is maintained at a constant electrical potential with respect to the solution so that the model is a textbook representation of an electrochemical interface through which no current is passing. We show how water is strongly attracted to and ordered at the electrode surface. This ordering is different to the structure that might be imagined from continuum models of electrode interfaces. Further, this ordering significantly affects the probability of ions reaching the surface. We describe the concomitant motion and configurations of the water and ions as functions of the electrode potential, and we analyze the length scales over which ionic atmospheres fluctuate. The statistics of these fluctuations depend upon surface structure and ionic strength.The fluctuations are large, sufficiently so that the mean ionic atmosphere is a poor descriptor of the aqueous environment near a metal surface. The importance of this finding for a description of electrochemical reactions is examined by calculating, directly from the simulation, Marcus free energy profiles for transfer of charge between the electrode and a redox species in the solution and comparing the results with the predictions of continuum theories. Significant departures from the electrochemical textbook descriptions of the phenomenon are found and their physical origins are characterized from the atomistic perspective of the simulations.

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“…1,2 Deeper understanding of the wetting at functional surfaces is especially important for fluids confined in nanoscale structure. Controlling the wettability at the nanoscale potentially enables the development of smart surfaces and nano-based devices.…”

Section: Introductionmentioning

confidence: 99%

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

Golze

Hutter

Iannuzzi

2015

Phys. Chem. Chem. Phys.

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The wetting of water on corrugated and flat hexagonal boron nitride (h-BN) monolayers on Rh(111) is studied within a hybrid quantum mechanics/molecular mechanics (QM/MM) approach. Water is treated by QM methods, whereas the interactions between liquid and substrate are described at the MM level. The electrostatic properties of the substrate are reproduced by assigning specifically generated partial charges to each MM atom. We propose a method to determine restrained electrostatic potential (RESP) charges that can be applied to periodic systems. Our approach is based on the Gaussian and plane waves algorithm and allows an easy tuning of charges for nano-structured substrates. We have successfully applied it to reproduce the electrostatic potential of the corrugated and flat h-BN/Rh(111) known as nanomesh. Molecular dynamics simulations of water films in contact with these substrates are performed and structural and dynamic properties of the interfaces are analyzed. Based on this analysis and on the interaction energies between water film and substrate, we found that the corrugated nanomesh is slightly more hydrophilic. On a macroscopic scale, we expect a smaller contact angle for a droplet on the corrugated surface. The wetting of water on corrugated and flat hexagonal boron nitride (h-BN) monolayers on Rh (111) is studied within a hybrid quantum mechanics/molecular mechanics (QM/MM) approach. Water is treated by QM methods, whereas the interactions between liquid and substrate are described at the MM level. The electrostatic properties of the substrate are reproduced by assigning specifically generated partial charges to each MM atom. We propose a method to determine restrained electrostatic potential (RESP) charges that can be applied to periodic systems. Our approach is based on the Gaussian and plane waves algorithm and allows an easy tuning of charges for nano-structured substrates. We have successfully applied it to reproduce the ESP of the corrugated and flat (h-BN)/Rh(111) known as nanomesh. Molecular dynamics simulations of water films in contact with these substrates are performed and structural and dynamic properties of the interfaces are analyzed. Based on these analyses and on the interaction energies between water film and substrate, we found that the corrugated nanomesh is slightly more hydrophilic. On a macroscopic scale, we predict a smaller contact angle for a droplet on the corrugated surface.

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The interaction of water with solid surfaces: Fundamental aspects

Cited by 2,316 publications

References 266 publications

Adsorption of H₂O on Pt Field Emitter: Surface Diffusion and Field-Induced Effects

Adsorption of H₂O on Pt Field Emitter: Surface Diffusion and Field-Induced Effects

Water at an electrochemical interface—a simulation study

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

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The interaction of water with solid surfaces: Fundamental aspects

Cited by 2,316 publications

References 266 publications

Adsorption of H2O on Pt Field Emitter: Surface Diffusion and Field-Induced Effects

Adsorption of H2O on Pt Field Emitter: Surface Diffusion and Field-Induced Effects

Water at an electrochemical interface—a simulation study

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

Contact Info

Product

Resources

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Adsorption of H₂O on Pt Field Emitter: Surface Diffusion and Field-Induced Effects

Adsorption of H₂O on Pt Field Emitter: Surface Diffusion and Field-Induced Effects