A Practical Grand Canonical Framework for Electrocatalytic Modelling with Potential-Dependent Interfacial Thermodynamics

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Authors

Abstract

Optimized geometries with different net electron number (between -2.0 and 2.0). Free energy and chemical potential in terms of net electron number. Python script for the application of GCP-K approaches.

Topics & Keywords

Electrocatalysts for Energy Conversion CO2 Reduction Techniques and Catalysts Spectroscopy and Quantum Chemical Studies

UN Sustainable Development Goals

Affordable and clean energy

Publication Details

Published in: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.18806612

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