ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Anti-corrosive properties of novel nano-B/N/S-doped and heterocycle-functionalized carbon dots: a combined DFT and MD simulation study

Qiong Wu, Wanqiu Li, Yunping Zhou, Zusheng Hang, and Weihua Zhu

School of Materials Science and Engineering, Jiangsu Key Laboratory of Advanced Structural Materials and Application Technology, Nanjing Institute of Technology, Nanjing, China

E-mail: qwunjit@163.com

Received: 19 March 2024  Accepted: 7 June 2024

Abstract:

In this work, two series of new potential nano-carbon dots (CDs) inhibitors with different sizes (series A: five rings; series B: ten rings), doped elements (B, N and S) and functional groups (–OH, –COOH, –CO-thiazole, –CO-imidazole) were designed. Their various anti-corrosive properties, corrosion inhibition efficiencies and mechanisms were investigated by DFT and MD. The results showed that the B-doping and S-doping could significantly improve the feedback bonding, while the N-doping can enhance the feedback and coordinate bonding. Most of CDs could be either solid nucleophiles or nucleophiles; their anti-corrosive parameters and adsorption energies are much better than common organic inhibitors, indicating their high value to be used as new inhibitors. Most CDs not have high ∆N (Fe) and high ∆N (Cu) and may be why some CDs can inhibit the corrosion to both Fe and Cu alloys. CDs in series B have better softness, ∆N and ∆E, than the corresponding ones in series A, suggesting the significant effect of the size, and it is necessary to consider this when using CD inhibitors. Finally, the N-doping, S-doping and B-doping influenced the structures, leading to different corrosion inhibition mechanisms.

Keywords: Carbon dots; Inhibitors; Dope; DFT; MD

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-024-03559-3

Chemical Papers 78 (11) 6593–6605 (2024)