Spectroscopic characteristics, stability, reactivity, and corrosion inhibition of AHPE-dop compounds incorporating (B, Fe, Ga, Ti): A DFT investigation
This study employs density functional theory (DFT) approach with Gaussian-09 W and Gauss view-05 programs, utilizing the DFT/B3LYP level of theory (method) /6–31(d, p) basis set, to assess the stability and reactivity of chemical compounds which include AHPE-dop-B, AHPE-dop-Fe, AHPE-dop-Ga, and AHPE...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-04-01
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| Series: | Next Materials |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822824000819 |