Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment
文献类型：期刊论文
| 作者 | Ekeocha, Christopher Ikechukwu5,6; Uzochukwu, Ikechukwu Nelson6; Onyeachu, Ikenna Benedict4,6; Etim, Ini-Ibehe Nabuk2,3,6; Oguzie, Emeka Emmanuel1,6 |
| 刊名 | STRUCTURAL CHEMISTRY
 |
| 出版日期 | 2024-09-11 |
| 页码 | 17 |
| 关键词 | Acid cleaning Antipyrine derivatives Corrosion inhibitors DFT MD simulation Mild steel |
| ISSN号 | 1040-0400 |
| DOI | 10.1007/s11224-024-02368-4 |
| 通讯作者 | Oguzie, Emeka Emmanuel(emeka.oguzie@futo.edu.ng) |
| 英文摘要 | 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. |
| WOS关键词 | CARBON-STEEL ; DFT ; BENZIMIDAZOLE ; COPPER ; MEDIA ; OIL |
| 资助项目 | World Bank[6510-NG] ; Federal University of Technology ; Owerri, Imo State, Nigeria |
| WOS研究方向 | Chemistry ; Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:001309907700001 |
| 出版者 | SPRINGER/PLENUM PUBLISHERS |
| 源URL | [http://ir.qdio.ac.cn/handle/337002/198549]  |
| 专题 | 海洋研究所_海洋腐蚀与防护研究发展中心 |
| 通讯作者 | Oguzie, Emeka Emmanuel |
| 作者单位 | 1.Fed Univ Technol Owerri, Fac Sci, Dept Chem, PMB 1256, Owerri, Imo, Nigeria 2.Chinese Acad Sci, Inst Oceanol, Key Lab Adv Marine Mat, Key Lab Marine Environm Corros & Biofouling, Qingdao 266071, Peoples R China 3.Akwa Ibom State Univ, Dept Marine Biol, Marine Chem & Corros Res Grp, PMB 1167, Ikot Akpaden, Nigeria 4.Wigwe Univ, Fac Sci & Comp, Dept Chem, Isiokpo, Rivers, Nigeria 5.Natl Math Ctr, Math Programme, PMB 1156, Abuja, Nigeria 6.Fed Univ Technol ACEFUELS FUTO, Africa Ctr Excellence Future Energies & Electroche, 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. |
入库方式： OAI收割
来源：海洋研究所
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