2 -巯基苯并咪唑衍生物功能化石墨烯:金属阳离子在水中吸附的结构和键合分析

IF 3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Carlos Humberto Cervantes-Trujillo , Diego Cortés-Arriagada , Zeferino Gómez-Sandoval , José Manuel Flores-Álvarez , Ismael A. Aguayo-Villarreal , Cintia Karina Rojas-Mayorga , Liliana Martínez-Venegas , Kayim Pineda-Urbina
{"title":"2 -巯基苯并咪唑衍生物功能化石墨烯:金属阳离子在水中吸附的结构和键合分析","authors":"Carlos Humberto Cervantes-Trujillo ,&nbsp;Diego Cortés-Arriagada ,&nbsp;Zeferino Gómez-Sandoval ,&nbsp;José Manuel Flores-Álvarez ,&nbsp;Ismael A. Aguayo-Villarreal ,&nbsp;Cintia Karina Rojas-Mayorga ,&nbsp;Liliana Martínez-Venegas ,&nbsp;Kayim Pineda-Urbina","doi":"10.1016/j.comptc.2025.115333","DOIUrl":null,"url":null,"abstract":"<div><div>This study presents a comprehensive computational investigation into graphene modified with alkyl-substituted 2-mercaptobenzimidazole derivatives as tailored adsorption platforms for metal cations in water. DFT calculations, complemented by MEP and QTAIM analysis, reveal that pristine graphene exhibits moderate adsorption energies for various metal ions driven by charge transfer. Graphene modification with MBI derivatives had adsorption energies ranging from 15 to 21 kcal/mol and, in select cases, significantly enhances metal binding. Notably, the MBIM-Cu<sup>2+</sup> complex displays a marked increase in adsorption energy while the G-MBIE-Pb<sup>2+</sup> system demonstrates improved stability via synergistic interactions with graphene and the modifier. Detailed bonding analyses show that these interactions arise from a combination of electrostatic forces, charge transfer, and covalent bonding. These findings underscore the potential of chemically modified graphene as a selective adsorbent for heavy metals, offering valuable insights for the design of next-generation water remediation materials and advancing the molecular-level understanding of metal–graphene interactions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115333"},"PeriodicalIF":3.0000,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Graphene functionalized with 2–mercaptobenzimidazole derivatives: Structural and bonding analysis on metal cation adsorption in water\",\"authors\":\"Carlos Humberto Cervantes-Trujillo ,&nbsp;Diego Cortés-Arriagada ,&nbsp;Zeferino Gómez-Sandoval ,&nbsp;José Manuel Flores-Álvarez ,&nbsp;Ismael A. Aguayo-Villarreal ,&nbsp;Cintia Karina Rojas-Mayorga ,&nbsp;Liliana Martínez-Venegas ,&nbsp;Kayim Pineda-Urbina\",\"doi\":\"10.1016/j.comptc.2025.115333\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This study presents a comprehensive computational investigation into graphene modified with alkyl-substituted 2-mercaptobenzimidazole derivatives as tailored adsorption platforms for metal cations in water. DFT calculations, complemented by MEP and QTAIM analysis, reveal that pristine graphene exhibits moderate adsorption energies for various metal ions driven by charge transfer. Graphene modification with MBI derivatives had adsorption energies ranging from 15 to 21 kcal/mol and, in select cases, significantly enhances metal binding. Notably, the MBIM-Cu<sup>2+</sup> complex displays a marked increase in adsorption energy while the G-MBIE-Pb<sup>2+</sup> system demonstrates improved stability via synergistic interactions with graphene and the modifier. Detailed bonding analyses show that these interactions arise from a combination of electrostatic forces, charge transfer, and covalent bonding. These findings underscore the potential of chemically modified graphene as a selective adsorbent for heavy metals, offering valuable insights for the design of next-generation water remediation materials and advancing the molecular-level understanding of metal–graphene interactions.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1251 \",\"pages\":\"Article 115333\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-06-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X25002695\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X25002695","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

本研究对烷基取代的2-巯基苯并咪唑衍生物修饰石墨烯作为水中金属阳离子的定制吸附平台进行了全面的计算研究。DFT计算、MEP和QTAIM分析表明,原始石墨烯对电荷转移驱动的各种金属离子具有中等的吸附能。用MBI衍生物修饰石墨烯的吸附能在15到21 kcal/mol之间,在某些情况下,显著增强了金属结合。值得注意的是,MBIM-Cu2+配合物的吸附能显著增加,而G-MBIE-Pb2+体系通过与石墨烯和改性剂的协同作用,稳定性得到了提高。详细的化学键分析表明,这些相互作用是由静电力、电荷转移和共价键的结合产生的。这些发现强调了化学修饰石墨烯作为重金属选择性吸附剂的潜力,为下一代水修复材料的设计提供了有价值的见解,并推进了对金属-石墨烯相互作用的分子水平理解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Graphene functionalized with 2–mercaptobenzimidazole derivatives: Structural and bonding analysis on metal cation adsorption in water

Graphene functionalized with 2–mercaptobenzimidazole derivatives: Structural and bonding analysis on metal cation adsorption in water
This study presents a comprehensive computational investigation into graphene modified with alkyl-substituted 2-mercaptobenzimidazole derivatives as tailored adsorption platforms for metal cations in water. DFT calculations, complemented by MEP and QTAIM analysis, reveal that pristine graphene exhibits moderate adsorption energies for various metal ions driven by charge transfer. Graphene modification with MBI derivatives had adsorption energies ranging from 15 to 21 kcal/mol and, in select cases, significantly enhances metal binding. Notably, the MBIM-Cu2+ complex displays a marked increase in adsorption energy while the G-MBIE-Pb2+ system demonstrates improved stability via synergistic interactions with graphene and the modifier. Detailed bonding analyses show that these interactions arise from a combination of electrostatic forces, charge transfer, and covalent bonding. These findings underscore the potential of chemically modified graphene as a selective adsorbent for heavy metals, offering valuable insights for the design of next-generation water remediation materials and advancing the molecular-level understanding of metal–graphene interactions.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
4.20
自引率
10.70%
发文量
331
审稿时长
31 days
期刊介绍: Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信