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Updated: Feb 24, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Desarrollo de Campos de Fuerza de Interfaz para Agua y Oxígeno en Pt y aleaciones de Ni y Co con Pt para Aplicaciones

Aditya S Kale^1,2, Gabriele Raabe^1,2

¹Institut für Thermodynamik, Technische Universität Braunschweig, Braunschweig 38106, Germany.

|February 23, 2026

Abstract:

Interface force fields (IFFs) are crucial for the atomistic modeling of PEMFC interfaces. We benchmark ten optimization algorithms and four force-field forms against DFT adsorption energies and forces and present a framework for selecting the algorithm/force-field combination. At Pt-H₂O, the best IFF yields a mean absolute error (MAE) of 0.32 eV for adsorption energy and 0.12 eV/Å² for forces, cutting energy error by 70-90% and force error by 44-48% compared to COMB3, ReaxFF, and LJ mixing. Similar improvements are observed for Pt₃Ni-H₂O and Pt₃Co-H₂O. For Pt/Pt₃Ni/Pt₃Co-O₂, energy MAEs are 0.30-0.68 eV and force MAEs are 0.42-0.85 eV/Å²; errors are larger for force components parallel to the surface, while normal components remain well captured, reflecting the challenges of describing O₂ dissociation on (111) metal surfaces using classical force fields. The framework enables data-efficient IFF development and guides the selection of force-field forms and optimization algorithms for PEMFC and interfacial simulations.

Palabras clave:

campos de fuerza de interfaz pilas de combustible de membrana de intercambio de protones modelización atomística interfaces catalíticas Pt Pt3Ni Pt3Co agua oxígeno

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