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

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.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-02-27
DOI
https://doi.org/10.5281/zenodo.16964421
Primary Topic
Geochemistry and Geologic Mapping
Type
article
Field-Weighted Citation Impact
0.00
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article

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

Zenodo (CERN European Organization for Nuclear Research)
Geochemistry and Geologic Mapping
article

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

article en

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.

Zenodo (CERN European Organization for Nuclear Research)
Furukawa Electric (Japan) (JP), Furukawa Electric (United Kingdom) (GB)
Affordable and clean energy
Openalex Percentile: Top 99%
Geochemistry and Geologic Mapping
DOIOpen Access PDFOpenAlex
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