Vibrational Recognition of Hydrogen-Bonded Water Networks on a Metal Surface

Meng, Sheng; Xu, Liangxiong; Wang, E. G.; Gao, Shiwu

doi:10.1103/physrevlett.89.176104

Cited by 240 publications

(145 citation statements)

References 27 publications

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“…1͑c͔͒ as well as the socalled ''reactive wetting'' leading to a dissociation of the water molecules on the surface. 20 Meng et al 19 also showed that one can identify two types of hydrogen bonds between the water molecules within a bilayer ͑66% coverage͒ adsorbed on Pt͑111͒. The simulations however could not distinguish between the two principal structures ͑OH bond pointing ''up'' or ''down''͒ due to their close adsorption energies and similar properties.…”

Section: Introductionmentioning

confidence: 99%

“…Recently, however, the validity of the simple model of Doering and Madey 44 was questioned based on DFT results considering structures in which the free OH bond also points towards the metal surface [19][20][21][22] ͓Fig. 1͑c͔͒ as well as the socalled ''reactive wetting'' leading to a dissociation of the water molecules on the surface.…”

Section: Introductionmentioning

confidence: 99%

“…11 The results of these so-called first-principles molecular dynamics simulations of liquid water were very promising and an increasing number of groups is now applying the same techniques to study water-metal interfaces in relation, for example, to heterogeneous reactions at transition metal surfaces, ͑electro͒chemi-cal processes, and the process of electron transfer through the interface. [12][13][14][15][16][17][18][19][20][21][22] Historically, one of the first and most successful theoretical models for electron transfer processes was proposed by Marcus in the second half of the 1950s. [23][24][25] In this theory, the solvent is considered as a homogeneous medium with no microscopic ͑atomic͒ characteristics.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ab initio studies of a water layer at transition metal surfaces

Vassilev

Santen

Koper

2005

The Journal of Chemical Physics

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This paper presents a detailed study of a water adlayer adsorbed on Pt(111) and Rh(111) surfaces using periodic density functional theory methods. The interaction between the metal surface and the water molecules is assessed from molecular dynamics simulation data and single point electronic structure calculations of selected configurations. It is argued that the electron bands around the Fermi level of the metal substrate extend over the water adlayer. As a consequence in the presence of the water layer the surface as a whole still maintains its metallic conductivity—a result of a crucial importance for understanding the process of electron transfer through the water/metal interface and electrochemical reactions in particular. Our results also indicate that there exists a weak bond between the hydrogen of the water and the Rh metal atoms as opposed to the widespread (classical) models based on purely repulsive interaction. This suggests that the commonly used classical interactions potentials adopted for large scale molecular dynamics simulations of water/metal interfaces may need revision. Two adsorption models of water on transition metals with the OH bonds pointing towards or away of the surface are also examined. It is shown that due to the very close values of their adsorption energies one should consider the real structure of water on the surface as a mixture of these simple “up” and “down” models. A model for the structure of the adsorbed water layer on Rh(111) is proposed in terms of statistical averages from molecular dynamics simulations.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ab initio studies of a water layer at transition metal surfaces

Vassilev

Santen

Koper

2005

The Journal of Chemical Physics

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“…In fact, the adsorption of water on surfaces involves a complex combination of electrostatic, van der Waals, and hydrogen bonding interactions. [21][22][23][24][25][26] Herein we report on high-resolution electron energy loss spectroscopy (HREELS) measurements on water adsorption on quasi-freestanding monolayer graphene (MLG) grown on Pt(111). HREEL experiments indicate that water molecules dosed at room temperature onto the graphene sheet can dissociate giving rise to C-H vibrational bands.…”

Section: Introductionmentioning

confidence: 99%

Water adsorption on graphene/Pt(111) at room temperature: A vibrational investigation

et al. 2011

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Water interaction with quasi-freestanding graphene deposited on Pt(111) has been investigated by using vibrational spectroscopy. Loss measurements show that water molecules dosed at room temperature can dissociate giving rise to C-H bonds. The formation of the C-H bonds strongly attenuates the optical phonons of the graphene sheet. On the other hand, at 100 K water has been found to adsorb only in molecular state. Present findings should be taken into account in engineering graphene-based devices which should work at atmospheric pressure and at room temperature

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“…2) has become subject of investigation after Feibelman's work [18], and the theoretical [57,58] and experimental (XPS, XAS, XES) [58] evidences on the H 2 O/Pt(111) system. Adsorption energy and geometry of the "H-down" bilayer showed similarities to the "H-up" structure.…”

Section: Water Adsorption On Ru(0001)mentioning

confidence: 99%

Chemistry at surfaces: from ab initio structures to quantum dynamics

et al. 2007

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Recent years have witnessed an ever growing interest in theoretically studying chemical processes at surfaces. Apart from the interest in catalysis, electrochemistry, hydrogen economy, green chemistry, atmospheric and interstellar chemistry, theoretical understanding of the molecule-surface chemical bonding and of the microscopic dynamics of adsorption and reaction of adsorbates are of fundamental importance for modeling known processes, understanding new experimental data, predicting new phenomena, controlling reaction pathways. In this work, we review the efforts we have made in the last few years in this exciting field. We first consider the energetics and the structural properties of some adsorbates on metal surfaces, as deduced by converged, first-principles, plane-wave calculations within the slab-supercell approach. These studies comprise water adsorption on Ru(0001), a subject of very intense debate in the past few years, and oxygen adsorption on aluminum, the prototypical example of metal passivation. Next, we address dynamical processes at surfaces with classical and quantum methods. Here the main interest is in hydrogen dynamics on metallic and semi-metallic surfaces, because of its importance for hydrogen storage and interstellar chem- istry. Hydrogen sticking is studied with classical and quasi-classical means, with particular emphasis on the relaxation of hot-atoms following dissociative chemisorption. Hot atoms dynamics on metal surfaces is investigated in the reverse, hydrogen recombination process and compared to Eley-Rideal dynamics. Finally, Eley-Rideal, collision-induced desorption, and adsorbate-induced trapping are studied quantum mechanically on a graphite surface, and unexpected quantum effects are observed.

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Vibrational Recognition of Hydrogen-Bonded Water Networks on a Metal Surface

Cited by 240 publications

References 27 publications

Ab initio studies of a water layer at transition metal surfaces

Ab initio studies of a water layer at transition metal surfaces

Water adsorption on graphene/Pt(111) at room temperature: A vibrational investigation

Chemistry at surfaces: from ab initio structures to quantum dynamics

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