Adsorption behavior and inhibition performance of octadecyl dimethyl benzyl ammonium chloride on steel surface in phosphoric acid medium: Experimental and theoretical investigations

doi:10.1016/j.cjche.2025.03.016

中国化学工程学报 ›› 2025, Vol. 83 ›› Issue (7): 72-87.DOI: 10.1016/j.cjche.2025.03.016

Adsorption behavior and inhibition performance of octadecyl dimethyl benzyl ammonium chloride on steel surface in phosphoric acid medium: Experimental and theoretical investigations

Yu Peng^1,2, Shuli Li^1,2, Shuduan Deng^1,2, Xianghong Li^1,2

1 College of Materials and Chemical Engineering, Southwest Forestry University, Kunming 650224, China;
2 Key Laboratory of Yunnan Provincial Department of Education on Highly-Efficient Utilization of Agricultural and Forest Wastes, Southwest Forestry University, Kunming 650224, China

收稿日期:2025-01-20 修回日期:2025-03-21 接受日期:2025-03-30 出版日期:2025-07-28 发布日期:2025-07-28
通讯作者: Xianghong Li,E-mail:xianghong-li@163.com
基金资助:
Funding support from National Natural Science Foundation of China (52161016), Joint Key Project of Agricultural Fundamental Research in Yunnan Province (202101BD070001-017), Yunnan Provincial Academician Workstation (202305AF150009), Special Project of “Top Young Talents” of Yunnan Ten Thousand Talents Plan (51900109) and Special Project of “Leading Talents of Industrial Technology” of Yunnan Ten Thousand Talents Plan (80201408) are acknowledged.

Adsorption behavior and inhibition performance of octadecyl dimethyl benzyl ammonium chloride on steel surface in phosphoric acid medium: Experimental and theoretical investigations

Yu Peng^1,2, Shuli Li^1,2, Shuduan Deng^1,2, Xianghong Li^1,2

1 College of Materials and Chemical Engineering, Southwest Forestry University, Kunming 650224, China;
2 Key Laboratory of Yunnan Provincial Department of Education on Highly-Efficient Utilization of Agricultural and Forest Wastes, Southwest Forestry University, Kunming 650224, China

Received:2025-01-20 Revised:2025-03-21 Accepted:2025-03-30 Online:2025-07-28 Published:2025-07-28
Contact: Xianghong Li,E-mail:xianghong-li@163.com
Supported by:
Funding support from National Natural Science Foundation of China (52161016), Joint Key Project of Agricultural Fundamental Research in Yunnan Province (202101BD070001-017), Yunnan Provincial Academician Workstation (202305AF150009), Special Project of “Top Young Talents” of Yunnan Ten Thousand Talents Plan (51900109) and Special Project of “Leading Talents of Industrial Technology” of Yunnan Ten Thousand Talents Plan (80201408) are acknowledged.

摘要/Abstract

摘要： A biodegradable and green organic compound octadecyl dimethyl benzyl amm-onium chloride (ODBAC) was used as an efficient inhibitor for cold rolled steel (CRS) in phosphoric acid (H₃PO₄). The mechanism of adsorption and film formation of ODBAC on CRS was studied through experimental and theoretical calculations. The weight loss method shows that the inhibition efficiency of ODBAC can reach 92.01% at a concentration of 10 mg·L^-1. The adsorption of ODBAC on the CRS surface conforms to the Langmuir isotherm model, which is a mixed adsorption mainly based on physical adsorption. The X-ray photoelectron spectroscopy (XPS) and contact angle results confirmed the existence of the ODBAC film and steel surface's hydrophobicity has been significantly enhanced. Electrochemical test results reveal that the film's formation mainly inhibits the cathodic corrosion reaction and effectively increases the charge transfer resistance. Quantum chemical calculations have found that N18 in ODBAC and C24 and C25 on the benzene ring are the key active adsorption sites. Molecular dynamics simulation results indicate that ODBAC can sharply reduce the free fraction volume to 8% and inhibit the diffusion of corrosion particles, meaning that the formed ODBAC film makes it difficult for corrosion particles to penetrate, thus improving the corrosion resistance of CRS in H₃PO₄.

关键词: Octadecyl dimethyl benzyl ammonium, chloride, Cold rolled steel, H₃PO₄, Electroche-mical tests, Molecular dynamics

Abstract: A biodegradable and green organic compound octadecyl dimethyl benzyl amm-onium chloride (ODBAC) was used as an efficient inhibitor for cold rolled steel (CRS) in phosphoric acid (H₃PO₄). The mechanism of adsorption and film formation of ODBAC on CRS was studied through experimental and theoretical calculations. The weight loss method shows that the inhibition efficiency of ODBAC can reach 92.01% at a concentration of 10 mg·L^-1. The adsorption of ODBAC on the CRS surface conforms to the Langmuir isotherm model, which is a mixed adsorption mainly based on physical adsorption. The X-ray photoelectron spectroscopy (XPS) and contact angle results confirmed the existence of the ODBAC film and steel surface's hydrophobicity has been significantly enhanced. Electrochemical test results reveal that the film's formation mainly inhibits the cathodic corrosion reaction and effectively increases the charge transfer resistance. Quantum chemical calculations have found that N18 in ODBAC and C24 and C25 on the benzene ring are the key active adsorption sites. Molecular dynamics simulation results indicate that ODBAC can sharply reduce the free fraction volume to 8% and inhibit the diffusion of corrosion particles, meaning that the formed ODBAC film makes it difficult for corrosion particles to penetrate, thus improving the corrosion resistance of CRS in H₃PO₄.

Key words: Octadecyl dimethyl benzyl ammonium, chloride, Cold rolled steel, H₃PO₄, Electroche-mical tests, Molecular dynamics

Yu Peng, Shuli Li, Shuduan Deng, Xianghong Li. Adsorption behavior and inhibition performance of octadecyl dimethyl benzyl ammonium chloride on steel surface in phosphoric acid medium: Experimental and theoretical investigations[J]. 中国化学工程学报, 2025, 83(7): 72-87.

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Adsorption behavior and inhibition performance of octadecyl dimethyl benzyl ammonium chloride on steel surface in phosphoric acid medium: Experimental and theoretical investigations

Adsorption behavior and inhibition performance of octadecyl dimethyl benzyl ammonium chloride on steel surface in phosphoric acid medium: Experimental and theoretical investigations

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