Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment

doi:10.1007/s11224-024-02368-4

	Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment
	Ekeocha, Christopher Ikechukwu 1,2; Uzochukwu, Ikechukwu Nelson 1; Onyeachu, Ikenna Benedict 1,3; Etim, Ini-Ibehe Nabuk 1,4,5; Oguzie, Emeka Emmanuel 1,6
	2024-09-11
发表期刊	STRUCTURAL CHEMISTRY
ISSN	1040-0400
页码	17
通讯作者	Oguzie, Emeka Emmanuel([email protected])
摘要	The research delved into studying the anti-corrosive capabilities of newly developed antipyrine derivatives for mild steel in an acidic environment through density functional theory (DFT) and molecular dynamic (MD) simulation. The results of DFT calculations indicated that the newly designed antipyrine molecules exhibited high EHOMO (- 4.788, - 4.908, and - 4.942) and low ELUMO (- 2.339, - 3.109, and - 3.101) and energy gap (2.449, 1.799, and 1.841) for compound A1, A2, and A3, respectively. This suggests their propensity to transfer and accept electrons during molecular interaction with the alloy surface, promoting adsorption and corrosion protection. The antipyrine molecules were also noted to contain numerous electron-rich sites around the heteroatoms, functional groups, and inherent aromatic rings within their structures which helps in facilitating molecular interaction with the metal, leading to the adsorption, and formation of a protective layer for effective corrosion protection. High AlogP values (3.74 to 5.00) strongly indicate the molecules' hydrophilic nature, coating ability, and propensity to disperse water molecules and chloride ions in the corrosive system. The MD simulations also revealed high energy of adsorption, which follows a decreasing trend of A2 (- 161.00 kcal & sdot;mol-1) > A1 (- 157.15 kcal & sdot;mol-1) > A3 (- 107.93 kcal & sdot;mol-1) indicating strong and spontaneous adsorption with a flat orientation on the Fe(110) surface. The radial distribution function (RDF) results further supported the chemosorption nature of the inhibitor molecule, and the formation of robust bonds with Fe(110) with all calculated RDF values falling below 3.5 angstrom. Inclusively, the investigated antipyrine compounds exhibited strong anti-corrosive properties, positioning them as promising corrosion inhibitors for mild steel deployed in acidic environments.
关键词	Acid cleaning Antipyrine derivatives Corrosion inhibitors DFT MD simulation Mild steel
DOI	10.1007/s11224-024-02368-4
收录类别	SCI
语种	英语
资助项目	World Bank[6510-NG]; Federal University of Technology; Owerri, Imo State, Nigeria
WOS研究方向	Chemistry ; Crystallography
WOS类目	Chemistry, Multidisciplinary ; Chemistry, Physical ; Crystallography
WOS记录号	WOS:001309907700001
出版者	SPRINGER/PLENUM PUBLISHERS
WOS关键词	CARBON-STEEL ; DFT ; BENZIMIDAZOLE ; COPPER ; MEDIA ; OIL
引用统计
文献类型	期刊论文
条目标识符	http://ir.qdio.ac.cn/handle/337002/198551
专题	海洋环境腐蚀与生物污损重点实验室
通讯作者	Oguzie, Emeka Emmanuel
作者单位	1.Fed Univ Technol ACEFUELS FUTO, Africa Ctr Excellence Future Energies & Electroche, Owerri, Imo, Nigeria 2.Natl Math Ctr, Math Programme, PMB 1156, Abuja, Nigeria 3.Wigwe Univ, Fac Sci & Comp, Dept Chem, Isiokpo, Rivers, Nigeria 4.Akwa Ibom State Univ, Dept Marine Biol, Marine Chem & Corros Res Grp, PMB 1167, Ikot Akpaden, Nigeria 5.Chinese Acad Sci, Inst Oceanol, Key Lab Adv Marine Mat, Key Lab Marine Environm Corros & Biofouling, Qingdao 266071, Peoples R China 6.Fed Univ Technol Owerri, Fac Sci, Dept Chem, PMB 1256, Owerri, Imo, Nigeria
推荐引用方式 GB/T 7714	Ekeocha, Christopher Ikechukwu,Uzochukwu, Ikechukwu Nelson,Onyeachu, Ikenna Benedict,et al. Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment[J]. STRUCTURAL CHEMISTRY,2024:17.
APA	Ekeocha, Christopher Ikechukwu,Uzochukwu, Ikechukwu Nelson,Onyeachu, Ikenna Benedict,Etim, Ini-Ibehe Nabuk,&Oguzie, Emeka Emmanuel.(2024).Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment.STRUCTURAL CHEMISTRY,17.
MLA	Ekeocha, Christopher Ikechukwu,et al."Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment".STRUCTURAL CHEMISTRY (2024):17.