Publication date: 21st July 2025
Solid-liquid interfaces appear in many relevant processes such as heterogeneous catalysis and electrocatalysis and understanding them is key to upscaling energy applications to the industrial level. While the kinetics of desorption are well described by the Eyring equation, no ab initio equivalent exists for adsorption from condensed phases (e,g., from the aqueous phase). Common workarounds include: (i) using an Eyring-like equation, which actually applies only within homogeneous phases and therefore introduces dimensional artifacts when extended to heterogeneous surfaces; (ii) using the Hertz-Knudsen equation, which was originally derived for gas-to-solid adsorption and is inadequate for aqueous-to-gas adsorption; (iii) simplifying kinetic models based on assumptions about the rate-determining step, considering them to be either a diffusion or a reaction; and (iv) to empirically adjusting the kinetic parameters to fit a particular experiment. Because these approximations rely on assumptions that are not generalisable or do not hold for adsorption from the liquid phase, they induce discrepancies of up to seven orders of magnitude in the adsorption prefactor. Consequently, they fail to describe the reaction rates of even the simplest electrochemical processes, such as the relative rates of Hydrogen Evolution/Oxidation Reactions (HER/HOR) as a function of pH and electric potential, and their equilibrium lines. Here I will present the necessary conditions for a fully ab initio description of adsorption from the aqueous phase, using the HER/HOR and their equilibrium during electrolysis as a case study. The complete kinetic description combines energy profiles derived from Density Functional Theory data with microkinetic models, enabling a critical evaluation of all assumptions concerning the kinetic constants of adsorption. This work bridges a fundamental gap in interfacial science, significantly enhancing our understanding of solid-liquid interfaces relevant to heterogeneous catalysis and energy storage systems.
We gratefully acknowledge CETA-CIEMAT and the BSC-RES for providing generous high-performance computing hours in their Turgalium and MareNostrum clusters. This work was funded by the AEMH2 project (CPP-23-0006-3), cofunded by the Regional Government (Junta) of Extremadura and the European Union. INVESTIGACIÓN INTERDISCIPLINAR DE MATERIALES Y SISTEMAS A PEQUEÑA ESCALA PARA PRODUCIR HIDRÓGENO VERDE CON TECNOLOGÍA AEM, and the European Union's Next Generation funds, coordinated at the Spanish level by the Recovery, Transformation, and Resilience Plan.
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