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First-principles and experimental study on the inhibition efficiency of BTA for 20SiMn steel in chloride-containing solutions.
- Source :
-
Materials Letters . Dec2023, Vol. 352, pN.PAG-N.PAG. 1p. - Publication Year :
- 2023
-
Abstract
- • There is an inhibition efficiency limitation of BTA towards 20SiMn steel in 3.5 wt% NaCl with the increasing concentration. • The chemisorption of BTA through N-Fe bond on the surface of 20SiMn steel is responsible for the inhibition effect of BTA. • The limitation of inhibition efficiency is the result of the unchanged DOS of Fe atom and Fe(1 1 0) surface. The inhibition effect of benzotriazole (BTA) with the increase of concentration for 20SiMn steel in 3.5 wt% NaCl solutions was investigated by electrochemical methods, Scanning Electron Microscope (SEM), X-ray Photoelectron Spectroscopy (XPS) and Density Functional Theories(DFT). Results indicate that BTA could suppress the corrosion of 20SiMn steel through chemisorption but with a limited inhibition efficiency (around 60%). DFT calculated results show that the chemisorption of BTA has noticeable effects on the charge distribution of the whole BTA molecule, as well as that of N atom which bonds with Fe atom, but has little influence on those of Fe atom in N-Fe bond and Fe(1 1 0) surface where BTA molecules adsorb. The DFT calculated Density of States (DOS) peaks of N atom in N-Fe and those of BTA molecule become lower after the adsorption, and the location of DOS peaks move far away from the Femi surface, implying a more stable structure. As to Fe atom in N-Fe bond and Fe(1 1 0) surface, neither height nor locations of the DOS peaks change,which is crucial for losing electrons of metallic matrix and thus responsible for the limitation of BTA inhibition effect. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0167577X
- Volume :
- 352
- Database :
- Academic Search Index
- Journal :
- Materials Letters
- Publication Type :
- Academic Journal
- Accession number :
- 172042107
- Full Text :
- https://doi.org/10.1016/j.matlet.2023.135164