On the electronic structure of liquid water: Conduction-band tail revealed by photoionization data

Goulet, T.; Bernas, A.; Ferradini, C.; Jay‐Gerin, Jean‐Paul

doi:10.1016/s0009-2614(90)87090-e

Cited by 75 publications

(82 citation statements)

References 30 publications

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“…Here, the experimental data from Hasted, 1972 reported that O-H bond length and the angle of H-O-H of free H2O molecule are 0.96 Å and 104.5° respectively [41]. Moreover, our calculation on the electronic structure of HOMO-LUMO gap is 8.1 eV, which is in the range of experimental values from 7.0 eV [42] to 8.9 eV [43]. Thus, we may conclude that our model of an H2O molecule represents the real experimental findings for both structural parameter and electronic structure, as well as the obtained geometrical structure of our surface model in Fig.…”

Section: Resultssupporting

confidence: 52%

Water Molecular Adsorption on the Low-Index Pt Surface: A Density Functional Study

et al. 2018

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We report the different way to explain the nature of water molecule (H2O) adsorption on the platinum (Pt) surfaces with low Miller index, i.e., (100), (110) ABSTRAK Kami melaporkan cara yang berbeda dalam menjelaskan adsorpsi molekul air (H2O) pada permukaan platina (Pt) dengan indeks-indeks Miller rendah, yaitu (100), (110), dan (111). Pada riset ini digunakan perhitunganperhitungan berbasis teori fungsional kerapatan (DFT) untuk menganalisis hubungan antara kekuatan ikatan antara air-permukaan

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Section: Resultssupporting

confidence: 52%

Water Molecular Adsorption on the Low-Index Pt Surface: A Density Functional Study

et al. 2018

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“…The former barrier height (V = 3.42 eV) was estimated from the contact potential difference obtained by Kelvin force microscopy (Fig.4). The latter (V = 0.72 eV) barrier height was estimated from the bottom of the conduction band of liquid water [31]. In spite of the large difference in the barrier heights (2.7 eV), the two curves became almost identical when d > (3/4)r.…”

Section: Images Of Kelvin Probe Force Microscopymentioning

confidence: 99%

Electron transfer kinetics of methylviologen included in 4-sulfonatocalix[n]arenes at glassy carbon electrode; adiabaticity and activation energy

Takahashi

Fujihara

Kobayashi

et al. 2018

Chemical Physics Letters

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“…Nous avons rCcemment proposC une interpretation analogue pour la photoionisation de l'eau pure et des solutions aqueuses diluCes (63). I1 a ainsi Ct C not6 que les courbes exprimant la variation du rendement d'ionisation (4,) en fonction de 1'Cnergie (E,,) des photons incidents dans la region du seuil Ctaient exponentielles.…”

Section: B Dynamique Et Mkcanisme(s) De Solvatationunclassified

“…Celui-ci n'a cependant pas encore CtC dCterminC expkrimentalement sans Cquivoque (pour le cas de l'eau, voir figure 40). Notons enfin que d'aprks le schCma prCcCdemment dCcrit pour la photoionisation de l'eau pure et des solutions aqueuses diluees (63), les Clectrons photoCjectCs ne seraient pas initialement dans un Ctat quasi-libre, mais se localiseraient directement h partir d'Ctats excitoniques, de type Mott-Wannier, du liquide (74) : thermalisation e t piCgeage seraient alors des processus quasi-synchrones. Les insuffisances des calculs actuels de simulation pour interprCter quantitativement l'hydratation de I'Clectron nous paraissent provenir de diffkrentes causes, parfois dCjA mentionnCes.…”

Section: B Dynamique Et Mkcanisme(s) De Solvatationunclassified

Électrons en excès dans les milieux polaires homogènes et hétérogènes

Bernas¹,

Ferradini²,

Jay‐Gerin³

1996

Can. J. Chem.

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RCsumC : Une synthkse des connaissances actuelles concernant la solvatation des Clectrons en excks (e,,, + e-s,l,) produits par photoionisation ou par radiolyse dans les milieux polaires a Ct C tentee. Sont successivement envisagees les diverses propriCtCs de l'espece alors forrnCe : les rnCcanisrnes proposCs pour sa solvatation, sa structure, ses caractCristiques physico-chimiques. En dCpit de certaines analogies entre les anions halogenure solvatCs et e-,,,, celui-ci ne parait pas pouvoir en constituer le prototype. Le cornporternent de e; , , dans des systkmes hCtCrogknes modeles, tels que solutions micellaires et agrCgats molCculaires, est tgalement abordC et corrC1C aux rCsultats relatifs aux solutions homogenes.Mots c l b : electrons en excks, milieux polaires homogknes et hCtCrogenes, photoionisation, radiolyse, solvatation, transfert de charge au solvant, propriCtCs de I'Clectron solvatC, solutions micellaires, agrCgats moleculaires, comparaison avec la solvatation des anions.Abstract: A review of our present knowledge concerning the solvation of excess electrons (e-,,, + e-,,lv) produced by photoionization or radiolysis in polar media has been attempted. Various properties of the solvated electron (proposed solvation mechanisms, structure, physicochemical characteristics) are considered. In spite of some similarities, e-,,,, does not seem to be a good prototype for solvated halide anions. The behavior of e-,,, in heterogeneous model systems, such as micellar solutions and molecular clusters, is described and correlated with that observed in homogeneous media.

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On the electronic structure of liquid water: Conduction-band tail revealed by photoionization data

Cited by 75 publications

References 30 publications

Water Molecular Adsorption on the Low-Index Pt Surface: A Density Functional Study

Water Molecular Adsorption on the Low-Index Pt Surface: A Density Functional Study

Electron transfer kinetics of methylviologen included in 4-sulfonatocalix[n]arenes at glassy carbon electrode; adiabaticity and activation energy

Électrons en excès dans les milieux polaires homogènes et hétérogènes

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