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

Buttenschön, Sönke; Pehlke, Eckhard

doi:10.57892/100-113

Research Data Tue Apr 15 2025 ODC-By 1.0 - Attribution License

Published

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

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.

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

Data Structure

Category

Cite

Rights

Export