Publisher's Note: First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure [Phys. Rev. B<b>73</b>, 165402 (2006)]

Taylor, Christopher D.; Wasileski, Sally A.; Filhol, Jean‐Sébastien; Neurock, Matthew

doi:10.1103/physrevb.73.169904

Cited by 134 publications

(242 citation statements)

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“…Recent work, however, indicates that such conventions are emerging. 1,2,[6][7][8] It has, for example, been shown that many of the conventions from heterogeneous catalysis and gas-phase reactions can be applied to electrochemistry. 2 This requires a reference to connect the gas-phase surface calculations to those under electrochemical control.…”

Section: Introductionmentioning

confidence: 99%

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Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)

Rossmeisl¹,

Nørskov²,

Taylor³

et al. 2006

J. Phys. Chem. B

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407

456

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Ab initio density functional theory is used to calculate the electrochemical phase diagram for the oxidation and reduction of water over the Pt(111) surface. Three different schemes proposed in the literature are used to calculate the potential-dependent free energy of hydrogen, water, hydroxyl, and oxygen species adsorbed to the surface. Despite the different foundations for the models and their different complexity, they can be directly related to one another through a systematic Taylor series expansion of the Nernst equation. The simplest model, which includes the potential only as a shift in the chemical potential of the electrons, accounts very well for the thermochemical features determining the phase-diagram.

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Section: Introductionmentioning

confidence: 99%

“…1,6,10 The work function is therefore related to the normal hydrogen electrode, similar to eq 1, via the following equation…”

Section: Introductionmentioning

confidence: 99%

Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)

Rossmeisl¹,

Nørskov²,

Taylor³

et al. 2006

J. Phys. Chem. B

Self Cite

407

456

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“…Focusing mainly on evaluating the surface free energies of the reconstructed and unreconstructed surfaces, the presence of the electrode potential was either neglected or treated in terms of an externally applied electric field, or by manually charging the electrode. Further explanations on the different methods to simulate the electrode potentials can be found in [21,22].…”

Section: Introductionmentioning

confidence: 99%

First principles studies of the potential-induced lifting of the Au(100) surface reconstruction

Venkatachalam

Kaghazchi

Kibler

et al. 2008

Chemical Physics Letters

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The potential-induced surface reconstruction of Au(100) has been studied by a combination of density functional theory and thermodynamic considerations. Surface free energies of reconstructed-(5×1) and unreconstructed-(1×1) surfaces were calculated as function of an external electric field using the extended ab-initio atomistic thermodynamics approach. After relating electric field and electrode potential by using capacitance measurements, we calculate lifting of the reconstruction to occur at 0.58 V in 0.01 M HClO 4 and 0.27 V in 0.01 M H 2 SO 4 , being in agreement with the experimental values of 0.60 V and 0.27 V (vs. SCE). Finally, the consequences of using experimental capacitance measurements for calculating surface free energies are discussed.

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“…An overview of previous and actual theoretical investigations dealing with electrochemical systems can be found in Ref. [16]. In this context, we recently formulated the extended ab initio atomistic thermodynamics method, which allows one to calculate the (p,T,φ)-stability phase diagrams from first principles.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigations on the potential-induced formation of Pt-oxide surfaces

Jacob

2007

Journal of Electroanalytical Chemistry

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Using the extended ab initio atomistic thermodynamics approach together with density functional theory calculations the interfacial structure and composition of Pt-electrodes in electrochemical environments at elevated electrode potentials was studied. Focusing on the electrode potential region, at which the oxide-formation occurs, the bulk systems and all lowindex surfaces of α-PtO 2 , β-PtO 2 , and PtO bulk-oxides were calculated. On the basis of the bulk-oxide formation energies we first deduced the stability ranges at which the bulk-oxides are the thermodynamically stable phases. In agreement with experimental observations, we find that at experimental temperature and pressure conditions α-PtO 2 and β-PtO 2 bulk-oxides are stable above 1.2 V, while PtO requires ∆φ >1.3 V. Afterwards the corresponding (p,T,φ)-phase diagrams of surface structures were obtained, showing a preference for α-PtO 2 (001), β-PtO 2 (110), and PtO(100) respectively, having bulk-like compositions even on their surfaces. However, in case of thin oxide layers a PtO composition might also be present.

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Publisher's Note: First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure [Phys. Rev. B73, 165402 (2006)]

Cited by 134 publications

References 0 publications

Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)

Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)

First principles studies of the potential-induced lifting of the Au(100) surface reconstruction

Theoretical investigations on the potential-induced formation of Pt-oxide surfaces

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