Kolbe_electrolysis_mechanisms
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This package includes all scripts and main data for plotting major figures in the manuscript.
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input file is the energies.txt for mkm and kolbe_template.mkm is mkm.file.
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In the structures folder, you could find file.cif of calculated models applied in this work.
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The scripts are written in Jupyter Notebook.
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Software: VASP 5.4.4, catmap 0.3.1; DFT functional: RPBE-D3