Atomic‐Scale Modelling of Electrochemical Systems 2021
DOI: 10.1002/9781119605652.ch10
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Thermodynamically consistent free energy diagrams with the solvated jellium method

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“…[ 41 ] We emphasize that U L does not give access to actual currents at a given applied potential, as it is only considering reaction thermodynamics, while reaction rates are defined by reaction kinetics. However, as theoretical methods for reliably calculating the latter are still under development, [ 42 ] U L is a well‐defined simple quantity; it is still the most widely used descriptor for relative catalytic activity throughout theoretical electrocatalysis. It allows a comparison of activity of varying catalysts for a defined reaction or the comparison of competing reactions on a given catalyst under the assumption of generalized Brønsted–Evald–Polanyi (BEP) relationships.…”
Section: Resultsmentioning
confidence: 99%
“…[ 41 ] We emphasize that U L does not give access to actual currents at a given applied potential, as it is only considering reaction thermodynamics, while reaction rates are defined by reaction kinetics. However, as theoretical methods for reliably calculating the latter are still under development, [ 42 ] U L is a well‐defined simple quantity; it is still the most widely used descriptor for relative catalytic activity throughout theoretical electrocatalysis. It allows a comparison of activity of varying catalysts for a defined reaction or the comparison of competing reactions on a given catalyst under the assumption of generalized Brønsted–Evald–Polanyi (BEP) relationships.…”
Section: Resultsmentioning
confidence: 99%