Experimental and computational study of a multi-active-site Schiff base as corrosion inhibitor of mild steel in 1 M HCl

Author:

Li XiaolongORCID,Long Ting,Wu Qian,Lai Chuan,Li YueORCID,Li Junlan,Ren Boyan,Deng Keqian,Long Chaozheng,Zhao Shuting

Abstract

In this study, the corrosion inhibition behavior of N,N′-(1,4-phenylene)bis(1,1-di(pyridin-2-yl)methanimine) (PBDPM) on mild steel in 1 M HCl at 30°C was evaluated under steady conditions. The corrosion inhibitor was synthesized by a one-step method. Electrochemical, energy dispersion spectrum (EDS) and water contact angle results revealed the adsorption behavior of the inhibitor at the metal–solution interface. The adsorption of PBDPM obeys the Langmuir adsorption isotherm. It is obvious that PBDPM exhibits good inhibition performance presumably due to its high surface coverage, as it forms a dense protective film on the surface of mild steel. The adsorption configuration and structure–activity relationships of the inhibitor were also explored theoretically by density functional theory (DFT) and molecular dynamics (MD), and the thermodynamic parameters and molecular active sites (the values of electrophilic attack and nucleophilic attack) were calculated.

Funder

Australian Government

Publisher

CSIRO Publishing

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3