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Data for "Electrochemical CO2 valorization pathways and processes toward C2 to C6 products: acetylene, propylene, butadiene, and benzene"

Version 2 2025-04-30, 10:47
Version 1 2025-04-28, 07:55
dataset
posted on 2025-04-30, 10:47 authored by Hanqing YinHanqing Yin, Alexander BaggerAlexander Bagger

These folders contain all essential data and scripts to reproduce the figures and calculations in the unpublished work "Electrochemical CO2 valorization pathways and processes toward C2 to C6 products: acetylene, propylene, butadiene, and benzene". The calculations simulated the thermodynamic and kinetic energy differences during the process from C2H2 molecules to C6H6 molecule.

The content of all folders is explained as:

1:The "Strutural Files" folder contains all optimized configurations of intermediates in DFT calculations, including adsorbed species and intercalated images from CI-NEB calculations;

2:The "VASP Input Files" folder contains necessary VASP input files to reproduce the calculations, including both standard DFT and CI-NEB calculations;

3:The "Scripts" folder contains MATLAB scripts to process the data acquired from DFT calculations and to generate the figures in the manuscript and supporting information.

Extra comment: The version of VASP performing all calculations is 5.4.4.


Version History:

v2: The version update is due to the change of title (removing the word "unpublished work").


Copyright © 2024 Technical University of Denmark.

For further questions, contact hanyi@dtu.dk with ORCID as "https://orcid.org/0009-0009-8774-8348"

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A high-performance computing infrastructure for data-driven research on sustainable energy materials

Novo Nordisk Foundation

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