Articles with "surface dft" as a keyword



Electrochemical, surface, DFT, and ADMET insights into (E)-2-(2-hydroxybenzylidene)hydrazine-1-carboxamide as a corrosion inhibitor

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Published in 2025 at "RSC Advances"

DOI: 10.1039/d5ra05876g

Abstract: In this work, (E)-2-((2-hydroxybenzylidene))hydrazine-1-carboxamide (HBHC) was investigated as a new organic and eco-friendly corrosion inhibitor for mild steel in acidic medium through electrochemical measurements including potentiodynamic polarization (PP), electrochemical impedance spectroscopy (EIS), long-term immersion tests,… read more here.

Keywords: surface dft; corrosion inhibitor; hydrazine carboxamide; hydroxybenzylidene hydrazine ... See more keywords

Adsorption of Ca(II) and K(I) on the kaolinite surface: a DFT study with an experimental verification

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Published in 2021 at "Molecular Physics"

DOI: 10.1080/00268976.2021.1896047

Abstract: The clay minerals have a negative influence on the settlement of coal tailings, and the addition of metal cations has a positive effect on treating coal tailings water. Microscopic adsorption mechanism of Ca(II) and K(I)… read more here.

Keywords: adsorption; surface dft; surface; adsorption kaolinite ... See more keywords