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Towards constant potential modeling of CO-CO coupling at liquid water-Cu(100) interfaces

Henrik H. Kristoffersen1*, Karen Chan1*

1 Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark

* Corresponding authors emails: hhkri@dtu.dk, kchan@fysik.dtu.dk
DOI10.24435/materialscloud:p9-q7 [version v1]

Publication date: Jan 26, 2021

How to cite this record

Henrik H. Kristoffersen, Karen Chan, Towards constant potential modeling of CO-CO coupling at liquid water-Cu(100) interfaces, Materials Cloud Archive 2021.18 (2021), doi: 10.24435/materialscloud:p9-q7.


We have studied electrochemical *CO-*CO coupling in explicit electrolyte with density functional theory, molecular dynamics, and metadynamics. We considered both the *CO-*CO coupling reaction and the charging process required to keep the potential constant. The charging process consists of transferring explicit cations from the electrolyte and electrons from the potentiostat to the interface. Under constant charge conditions (non-constant electrostatic potential), the *CO-*CO coupling reaction energies are relative insensitive to the charge state at the interface and the electrolyte composition and the reaction occurs with co-adsorption of water. Under constant potential conditions, the *CO-*CO coupling reaction is stabilized at lower potentials because of charging and the reaction is influenced by the electrolyte composition. Here we have collected the data from the eight AIMD metadynamics simulations conducted in the study. Each AIMD data tar.gz file contains the VASP input files (INCAR, KPOINTS, POTCAR, ICONST), the VASP output files for the full AIMD run (OUTCAR*, PENALTYPOT), python scripts that have been used to analyze the AIMD run, data files made by those scripts (*dat), a folder (0/) used to set up single point calculations of workfunction and Bader chages at 0.125 ps intervals along the AIMD trajectory, and one folder (*.000ps) containing an example of a workfunction and Bader charge calculation.

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File name Size Description
5.4 KiB Python scripts used to plot figures and collect data from more than one AIMD run
1.1 MiB Bulk calculations of Li(s), Cs(s) to obtain reference energies and of Cu(s) to obtain lattice constants for the Cu(100) slab.
4.3 GiB AIMD data for the 3×4Cu(100) interface with two adsorbed CO
4.6 GiB AIMD data for the 3×3Cu(100) interface with two adsorbed CO
5.3 GiB AIMD data for the (Cs⁺+e⁻)int+3×4Cu(100) interface with two adsorbed CO
5.8 GiB AIMD data for the (Cs⁺+e⁻)int+3×3Cu(100) interface with two adsorbed CO
4.9 GiB AIMD data for the 2(Cs⁺+e⁻)int+3×4Cu(100) interface with two adsorbed CO
4.5 GiB AIMD data for the (Cs⁺11Å+e⁻)int+3×3Cu(100) interface with two adsorbed CO
5.6 GiB AIMD data for the (Cs⁺+e⁻)int+CsOH+3×3Cu(100) interface with two adsorbed CO
5.7 GiB AIMD data for the (Li⁺+e⁻)int+3×3Cu(100) interface with two adsorbed CO


Files and data are licensed under the terms of the following license: Creative Commons Attribution Share Alike 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
H. H. Kristoffersen, K. Chan (in preparation)


Electrocatalysis CO and CO2 reduction ab initio molecular dynamics water-metal interfaces

Version history:

2021.18 (version v1) [This version] Jan 26, 2021 DOI10.24435/materialscloud:p9-q7