Corrosion inhibition at emergent grain boundaries studied by DFT for 2-mercaptobenzothiazole on bi-crystalline copper
Abstract Inhibition of the initiation of intergranular corrosion was modeled at the atomic scale for 2-mercaptobenzothiazole (MBT) adsorbed on a (110)-oriented copper bi-crystal exposing an emergent Σ9 coincident site lattice (CSL) grain boundary (GB) using dispersion-corrected density functional th...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-01-01
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| Series: | npj Materials Degradation |
| Online Access: | https://doi.org/10.1038/s41529-022-00314-5 |