Journal
FRONTIERS IN CHEMISTRY
Volume 6, Issue -, Pages -Publisher
FRONTIERS MEDIA SA
DOI: 10.3389/fchem.2018.00155
Keywords
corrosion inhibition; molecular dynamics simulation; DFT; adsorption; principle component analysis
Categories
Funding
- National Natural Science Foundation of China [21706195]
- Cumhuriyet University Scientific Research Project Commission [F495]
- Guizhou Province Science Fund for Excellent Young Scholars [QKHTC2017-5604]
- Science and Technology Program of Guizhou Province [QKHJC2016-1149]
- Provincial Key Disciplines of Chemical Engineering and Technology in Guizhou Province [ZDXK2017-8]
- Guizhou Provincial Department of Education Foundation [QJHKYZ2016-105]
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It is known that iron is one of the most widely used metals in industrial production. In this work, the inhibition performances of three thiophene derivatives on the corrosion of iron were investigated in the light of several theoretical approaches. In the section including DFT calculations, several global reactivity descriptors such as E-HOMO, E-LUMO, ionization energy (I), electron affinity (A), HOMO-LUMO energy gap (Delta E), chemical hardness (eta), softness (sigma), as well as local reactivity descriptors like Fukui indices, local softness, and local electrophilicity were considered and discussed. The adsorption behaviors of considered thiophene derivatives on Fe(110) surface were investigated using molecular dynamics simulation approach. To determine the most active corrosion inhibitor among studied thiophene derivatives, we used the principle component analysis (PCA) and agglomerative hierarchical cluster analysis (AHCA). Accordingly, all data obtained using various theoretical calculation techniques are consistent with experiments.
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