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DFT data, MC data and MC software for "Non-Monotonic Variation of Potential-Dependent Surface Diffusion at Electrochemical Interfaces in the Presence of Coadsorbates"

ORCID
0009-0005-2751-5156
Zugehörigkeit
Kiel University, Institute of Theoretical Physics and Astrophysics
Buttenschön, Sönke;
Zugehörigkeit
Kiel University, Institute of Theoretical Physics and Astrophysics
Pehlke, Eckhard

This repository contains input and output data for density-functional simulations (as obtained by Quantum ESPRESSO) and Monte Carlo (MC) simulation data, as well as the MC software used to create them, for the scientific paper
C. Yang, R. Amirbeigiarab, S. Buttenschön, E. Pehlke, O. M. Magnussen, Angew. Chem. Int. Ed. 64, e202419390 (2025).
(https://doi.org/10.1002/anie.202419390)

Datenstruktur

Input and output files of total-energy density-functional theory (DFT) and nudged-elastic-band (NEB) calculations to be used with or obtained from pseudopotential-based plane-wave DFT code Quantum ESPRESSO (see output files for full reference).

C++ source code of Monte Carlo (MC) software to calculate grand-canonical expectation values for a lattice-gas model in the context of surface diffusion.
Input and output files to be used with or obtained from the MC software.

Einordnung

Externer Verweis:
Affiliated journal article: Non-Monotonic Variation of Potential-Dependent Surface Diffusion at Electrochemical Interfaces in the Presence of Coadsorbates
Datum der Erstellung:
04.2025
Datum der Veröffentlichung:
15.04.2025
DOI:
10.57892/100-113
Project ID:
Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 504552981
Sprache:
Englisch
Ressourcentyp:
Gemischt
DDC-Sachgruppe der DNB:
530 Physik
Einrichtung:
Fakultäten, Mathematisch-Naturwissenschaftliche Fakultät

Zitieren

Zitierform:
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Rechte

Notiz zu den Rechten: License Holder is Sönke Buttenschön

Nutzung und Vervielfältigung:
ODC-By 1.0 - Attribution License