Computational data for the article »The effects of perfluoroalkyl and alkyl backbone chains, spacers, and anchor groups on the performance of organic compounds as corrosion inhibitors for aluminum ...«
Published: 1 June 2021| Version 1 | DOI: 10.17632/z2dd5c3jx5.1
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This dataset contains computational data for the manuscript entitled »The effects of perfluoroalkyl and alkyl backbone chains, spacers, and anchor groups on the performance of organic compounds as corrosion inhibitors for aluminum investigated using an integrative experimental-modeling approach« by Ingrid Milošev et al. submitted to Journal of The Electrochemical Society. In particular, it contains Quantum ESPRESSO input and output files of all adsorption structures presented in the manuscript. The zip file unzips into the folder: Fluoroalkanes-dataset.d. Please read the README.txt file therein for further description of files.
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Corrosion Inhibitor, Ab Initio Method Application, DFT Method Application