Electrocatalytic rate constants from DFT simulations and theoretical models : Learning from each other
Domínguez-Flores, F., & Melander, M. M. (2022). Electrocatalytic rate constants from DFT simulations and theoretical models : Learning from each other. Current Opinion in Electrochemistry, 36, Article 101110. https://doi.org/10.1016/j.coelec.2022.101110
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Current Opinion in ElectrochemistryDate
2022Discipline
Nanoscience CenterFysikaalinen kemiaResurssiviisausyhteisöNanoscience CenterPhysical ChemistrySchool of Resource WisdomCopyright
© 2022 The Author(s). Published by Elsevier B.V.
Electrochemical interfaces present an extraordinarily complex reaction environment and several, often counter-acting, interactions contribute to rate constants of electrocatalytic reactions. We compile a short review on how electrode potential, solvent, electrolyte, and pH effects on electrocatalytic rates can be understood and modelled using computational and theoretical methods. We address the connections between computational models based on DFT and (semi)analytical model Hamiltonians to extract physical or chemical insights, identify some omissions in present DFT simulation approaches and analytic models, and discuss what and how simulations and models could learn from each other.
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ElsevierISSN Search the Publication Forum
2451-9103Keywords
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https://converis.jyu.fi/converis/portal/detail/Publication/151048395
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Research Council of FinlandFunding program(s)
Academy Research Fellow, AoFAdditional information about funding
This work was supported by the Academy of Finland through the CompEl project (#338228).License
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