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Principles introduced in recent literature are discussed. Based on pzc calculations of exergonic dissociation energies forOOH(ads) OOH(ads) formingO(ads) O(ads) + OH(ads) using the interface code, it is shown that the energy loss leads to anEffective reversible potential effectiveReversible potential reversible potential (Ueff) and consequently the observed overpotentialOverpotential during oxygen reduction. An ideal catalyst has no energy loss for the dissociation or any other steps during the four-electron reduction. At 1.23 V the adsorption energies on an ideal catalyst are, in the pzc model, 0.0, 1.35, 2.41, 1.37, and 0.0 eV for O2, OOH(aq), O(aq), OH(aq), andH2O(ads) H2O(ads) respectively. Using the simplified LGER model for platinumPlatinum (Pt)-based catalysts at the pzc, including Pt skins on Pt alloysAlloys, it is concluded that bond strengths of OH and O are high and expected to control Ueff. These two bond strengths are referred to as descriptorsDescriptor in the literature. Turning to an autocatalytic reaction, mechanisms and understanding for electroless depositionElectroless deposition of copper are proposed. Predictions are compared with experiment and the application of mixed potential theory. The results indicate the generally assumed mixed potential theory does not explain the details of electroless deposition of copper.

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First Principles Modeling at the pzc Including Polarizable Electrolyte: Oxygen Reactions on the Pt Cathode and Electroless Copper Deposition

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  • 发表日期：

    2025年

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  • Alfred Anderson

摘要

Principles introduced in recent literature are discussed. Based on pzc calculations of exergonic dissociation energies forOOH(ads) OOH(ads) formingO(ads) O(ads) + OH(ads) using the interface code, it is shown that the energy loss leads to anEffective reversible potential effectiveReversible potential reversible potential (Ueff) and consequently the observed overpotentialOverpotential during oxygen reduction. An ideal catalyst has no energy loss for the dissociation or any other steps during the four-electron reduction. At 1.23 V the adsorption energies on an ideal catalyst are, in the pzc model, 0.0, 1.35, 2.41, 1.37, and 0.0 eV for O2, OOH(aq), O(aq), OH(aq), andH2O(ads) H2O(ads) respectively. Using the simplified LGER model for platinumPlatinum (Pt)-based catalysts at the pzc, including Pt skins on Pt alloysAlloys, it is concluded that bond strengths of OH and O are high and expected to control Ueff. These two bond strengths are referred to as descriptorsDescriptor in the literature. Turning to an autocatalytic reaction, mechanisms and understanding for electroless depositionElectroless deposition of copper are proposed. Predictions are compared with experiment and the application of mixed potential theory. The results indicate the generally assumed mixed potential theory does not explain the details of electroless deposition of copper.