改性碳纳米管作为潜在缓蚀剂的 Ab initio 探索

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Avni Berisha, Rajesh Hadhlar, O. Dagdag
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引用次数: 0

摘要

为了开发尚未开发的新型潜在缓蚀剂,我们首次研究了通过苯甲酸(-PhCOOH)和苯胺(-PhNH2)基团共价修饰的单壁碳纳米管(SWCNT)作为缓蚀剂。本研究采用综合方法,利用密度泛函理论(DFT)、蒙特卡洛(MC)和分子动力学模拟(MD)评估了在模拟盐酸水腐蚀介质中,改性纳米管作为缓蚀剂在铜(111)表面的吸附行为。结果提供了有关碳纳米管在 Cu(111) 表面的吸附能力、几何吸附中心和吸附能 (Eads) 的分子信息。吸附能值揭示了 SWCNT-PhCOOH 和 SWCNT-PhNH2 抑制剂与 Cu(111) 表面之间强大的相互作用,表明其具有高效的腐蚀保护机制。计算得出的 Eads 值范围显著,SWCNT-PhCOOH 为 -260.82 至 -308.18 kcal/mol,SWCNT-PhNH2 为 -220.92 至 -261.01 kcal/mol,其中代表最有利吸附情况的最大概率值分别为 -292.96 和 -229.39 kcal/mol。蒙特卡洛模拟的一个重要发现强调了吸附过程固有的自发性,持续的负艾兹值也证实了这一点。这些发现共同强调了抑制剂对铜表面的巨大亲和力,有助于加深对其缓蚀能力的理解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors
In order to develop novel unexplored potential corrosion inhibitors, covalently modified single-walled carbon nanotubes (SWCNT) via benzoic (–PhCOOH) and aniline (–PhNH2) groups are being investigated as corrosion inhibitors for the first time. Utilizing a comprehensive approach, this study employed density functional theory (DFT), Monte Carlo (MC), and molecular dynamics simulations (MD) to assess the adsorption behavior of modified nanotubes as corrosion inhibitors on the Cu(111) surface within a simulated aqueous HCl corrosion medium. The results provided molecular information on the adsorption capability, geometry adsorption centers, and adsorption energies (Eads) of carbon nanotubes on the surface of Cu(111). The adsorption energy values unveiled robust interactions between SWCNT–PhCOOH and SWCNT–PhNH2 inhibitors and the Cu(111) surface, suggesting a highly effective corrosion protection mechanism. The calculated Eads values exhibited notable ranges, spanning from –260.82 to –308.18 kcal/mol for SWCNT–PhCOOH and –220.92 to –261.01 kcal/mol for SWCNT–PhNH2 with the maximum probability values, representing the most favorable adsorption scenarios, determined to be –292.96 and –229.39 kcal/mol, respectively. A key insight from Monte Carlo simulations underscored the inherent spontaneity of the adsorption process, corroborated by the consistently negative Eads values. These findings collectively underscore the substantial affinity of the inhibitors to the copper surface, contributing to a deeper comprehension of their corrosion inhibition capabilities.
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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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