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  • DFT data, MC data and MC software for "Non-Monotonic Variation of Potential-Dependent…

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
Affiliation
Kiel University, Institute of Theoretical Physics and Astrophysics
Buttenschön, Sönke;
Affiliation
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)

Data Structure

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.

Category

External Link:
Affiliated journal article: Non-Monotonic Variation of Potential-Dependent Surface Diffusion at Electrochemical Interfaces in the Presence of Coadsorbates
Date Created:
04.2025
Date Issued:
15.04.2025
DOI:
10.57892/100-113
Projekt ID:
Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 504552981
Language:
English
Type of Resource:
Mixed
DDC subject of DNB:
530 Physics
Hosting institution:
Faculties, Faculty of Mathematics and Natural Sciences

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Rights

Rights Note: License Holder is Sönke Buttenschön

Use and reproduction:
ODC-By 1.0 - Attribution License