The absolute electrode potential: an explanatory note (Recommendations 1986)

Trasatti, S.

doi:10.1351/pac198658070955

Cited by 1,355 publications

(1,153 citation statements)

References 23 publications

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“…Electron affinities may be linked to flat-band potentials, based on the difference in energy from the Fermi energy to the CBM in the bulk of the semiconductor and the band offset due to the semiconductor/electrolyte interface. 104 Calculating the latter is one of the key challenges in theoretical electrochemistry 105 and beyond the scope of the present study. Here we neglect the effect of the semiconductor/electrolyte interface, and assume the SHE to be at −4.44 eV relative to vacuum, 106 which leads to a redox potential of oxygen evolution at −5.67 eV (−1.23 eV relative to SHE) at standard conditions (see Fig.…”

Section: Electron Affinities and Ionization Potentials Of Binary Nitrmentioning

confidence: 93%

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN

Moses

Miao

Yan

et al. 2011

The Journal of Chemical Physics

290

231

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Band gaps and band alignments for AlN, GaN, InN, and InGaN alloys are investigated using density functional theory with the with the Heyd-Scuseria-Ernzerhof {HSE06 [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 134, 8207 (2003); 124, 219906 (2006)]} XC functional. The band gap of InGaN alloys as a function of In content is calculated and a strong bowing at low In content is found, described by bowing parameters 2.29 eV at 6.25% and 1.79 eV at 12.5%, indicating the band gap cannot be described by a single composition-independent bowing parameter. Valence-band maxima (VBM) and conduction-band minima (CBM) are aligned by combining bulk calculations with surface calculations for nonpolar surfaces. The influence of surface termination [(1100) mplane or (1120) a-plane] is thoroughly investigated. We find that for the relaxed surfaces of the binary nitrides the difference in electron affinities between m-and a-plane is less than 0.1 eV. The absolute electron affinities are found to strongly depend on the choice of XC functional. However, we find that relative alignments are less sensitive to the choice of XC functional. In particular, we find that relative alignments may be calculated based on Perdew-Becke-Ernzerhof [J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 134, 3865 (1996)] surface calculations with the HSE06 lattice parameters. For InGaN we find that the VBM is a linear function of In content and that the majority of the band-gap bowing is located in the CBM. Based on the calculated electron affinities we predict that InGaN will be suited for water splitting up to 50% In content.

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Section: Electron Affinities and Ionization Potentials Of Binary Nitrmentioning

confidence: 93%

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN

Moses

Miao

Yan

et al. 2011

The Journal of Chemical Physics

290

231

View full text Add to dashboard Cite

show abstract

“…The potential of the charged layer is called the outer (Volta) potential ψ and is of coulombic nature 25,26 . The total (inner or Galvani) potential φ is the sum of the outer potential ψ and the surface potential χ, which is of dipolar nature 25,26 .…”

Section: -9 |mentioning

confidence: 99%

Measuring individual overpotentials in an operating solid-oxide electrochemical cell

Gabaly

Graß

McDaniel

et al. 2010

Phys. Chem. Chem. Phys.

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We use photo-electrons as a non-contact probe to measure local electrical potentials in a solid-oxide electrochemical cell. We characterize the cell in operando at near-ambient pressure using spatially-resolved X-ray photoemission spectroscopy. The overpotentials at the interfaces between the Ni and Pt electrodes and the yttria-stabilized zirconia (YSZ) electrolyte are directly measured. The method is validated using electrochemical impedance spectroscopy. Using the overpotentials, which characterize the cell's inefficiencies, we compare without ambiguity the electro-catalytic efficiencies of Ni and Pt, finding that on Ni H 2 O splitting proceeds more rapidly than H 2 oxidation ,while on Pt, H 2 oxidation proceeds more rapidly than H 2 O splitting.

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“…From the first oxidation and reduction peak potentials, values of HOMO and LUMO levels can be estimated by the following equations [72,73] ultimately based on the absolute value for the normal hydrogen electrode (NHE) critically assessed in a fundamental review paper: [74] E HOMO (eV) » -1e ´ [ (E p,a (V vs Fc + |Fc) + 4.8 (V Fc + |Fc vs zero)]…”

Section: Electrochemical Homo and Lumo Levels And Gapsmentioning

confidence: 99%

Ternary thiophene–X–thiophene semiconductor building blocks (X=fluorene, carbazole, phenothiazine): Modulating electronic properties and electropolymerization ability by tuning the X core

Tacca

Pò

Caldararo

et al. 2011

Electrochimica Acta

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To achieve rationalization criteria for target-oriented molecular design of Th-X-Th (Th = thiophene) semiconductor building blocks, we have carried out an extensive investigation on the effects of the X core (X = fluorene, carbazole or phenothiazine) on the electronic properties and polymerization ability of Th-X-Th monomers and on the electronic and structural properties of the corresponding periodic conducting polymers -(Th-X-Th) n -, obtained by electropolymerization and, for

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The absolute electrode potential: an explanatory note (Recommendations 1986)

Abstract: Abstract

Cited by 1,355 publications

References 23 publications

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN

Measuring individual overpotentials in an operating solid-oxide electrochemical cell

Ternary thiophene–X–thiophene semiconductor building blocks (X=fluorene, carbazole, phenothiazine): Modulating electronic properties and electropolymerization ability by tuning the X core

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