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Charged adsorbates on metallic surfaces from periodic to open boundary conditions

Nicephore Bonnet1*, Nicola Marzari1*

1 Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: nicephore.bonnet@epfl.ch, nicola.marzari@epfl.ch
DOI10.24435/materialscloud:1n-sa [version v1]

Publication date: May 26, 2025

How to cite this record

Nicephore Bonnet, Nicola Marzari, Charged adsorbates on metallic surfaces from periodic to open boundary conditions, Materials Cloud Archive 2025.86 (2025), https://doi.org/10.24435/materialscloud:1n-sa

Description

Understanding the thermodynamics of adsorbates on surfaces is central to many (electro)catalysis applications. In first-principles calculations, additional challenges arise when considering charged adsorbates owing to long-range electrostatic interactions in the in-plane and normal directions. Here, we derive an analytical correction to obtain the energy profiles of individual charged adsorbates on metallic surfaces from finite-cell calculations in periodic boundary conditions. The method is illustrated by calculating the adsorption energy profiles of Li+, Na+, and K+ on graphite from first-principles, highlighting the very slow convergence with system size of the periodic calculations and the need to correctly recover the infinite limit. In this record, we provide the generic input file used to generate the calculated energies of Fig. 4.

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Files

File name Size Description
input_file.in
MD5md5:ca57a5d2898fae001831d0fa079a71af
4.0 KiB Typical Quantum ESPRESSO input file of graphite slab + Li+ system used to generate the calculated energies of Fig. 4. Here the slab contains 3 layers in the 3x2 cell.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
N. BONNET, N. MARZARI, JCTC (to be submitted)

Keywords

DFT Electrochemistry Charged defects Surface / interface

Version history:

2025.86 (version v1) [This version] May 26, 2025 DOI10.24435/materialscloud:1n-sa