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This chapter explains the widely employed quantum theoretical models, using predominatelyDensity Functional Theory (DFT) density functional theory (DFT), that comprise the advancements in computational technique that followed developments of semiempirical theory and applications presented in Chap. 5 , with some additional ones presented here related toPassive film passive film formation on iron and CO and H2O reactions on platinumPlatinum (Pt). The DFTDensity Functional Theory (DFT) approaches of this chapter were used by many researchers and some continue to be used for calculations made at thePotential of Zero Charge (pzc) potential of zero charge (pzc). Included are theLocal Reaction Center (LRC) local reaction centerReaction center (LRC) model for estimating electron transferElectron transfer activation energies and reaction reversible potentialsReversible potential, the linear Gibbs energyGibbs energy, G relationship (LGER), and computational hydrogen electrodeComputational Hydrogen Electrode (CHE) (CHE) models. The focus is on applications to oxygen reduction reactions relevant toHydrogen fuel cell hydrogen fuel cellsFuel cell over platinum and carbon catalysts. Additionally, an LGERLinear Gibbs Energy Relationship (LGER) analysis of methanolMethanol oxidation on platinum is outlined and the important role ofOH(ads) OH(ads) as the oxidant of the intermediateCO(ads) CO(ads) as an intermediate during carbon dioxide formation is established. It is shown that in cases where the standard solution reversible potentialsReversible potential for the reaction intermediates are available, desorption energies that reaction intermediates must have in the pzc model to make an electrocatalyst ideal can be predicted.

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Quantum Theories for Predicting Reversible Potentials and Activation Energies for Electron Transfer Reactions, But Still Omitting Surface Charging and Double Layer Polarization: 1980s to Present Time

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  • 发表日期：

    2025年

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  • Alfred Anderson

摘要

This chapter explains the widely employed quantum theoretical models, using predominatelyDensity Functional Theory (DFT) density functional theory (DFT), that comprise the advancements in computational technique that followed developments of semiempirical theory and applications presented in Chap. 5 , with some additional ones presented here related toPassive film passive film formation on iron and CO and H2O reactions on platinumPlatinum (Pt). The DFTDensity Functional Theory (DFT) approaches of this chapter were used by many researchers and some continue to be used for calculations made at thePotential of Zero Charge (pzc) potential of zero charge (pzc). Included are theLocal Reaction Center (LRC) local reaction centerReaction center (LRC) model for estimating electron transferElectron transfer activation energies and reaction reversible potentialsReversible potential, the linear Gibbs energyGibbs energy, G relationship (LGER), and computational hydrogen electrodeComputational Hydrogen Electrode (CHE) (CHE) models. The focus is on applications to oxygen reduction reactions relevant toHydrogen fuel cell hydrogen fuel cellsFuel cell over platinum and carbon catalysts. Additionally, an LGERLinear Gibbs Energy Relationship (LGER) analysis of methanolMethanol oxidation on platinum is outlined and the important role ofOH(ads) OH(ads) as the oxidant of the intermediateCO(ads) CO(ads) as an intermediate during carbon dioxide formation is established. It is shown that in cases where the standard solution reversible potentialsReversible potential for the reaction intermediates are available, desorption energies that reaction intermediates must have in the pzc model to make an electrocatalyst ideal can be predicted.