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 , Diego Cortés-Arriagada , Zeferino Gómez-Sandoval , José Manuel Flores-Álvarez , Ismael A. Aguayo-Villarreal , Cintia Karina Rojas-Mayorga , Liliana Martínez-Venegas , 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 , Diego Cortés-Arriagada , Zeferino Gómez-Sandoval , José Manuel Flores-Álvarez , Ismael A. Aguayo-Villarreal , Cintia Karina Rojas-Mayorga , Liliana Martínez-Venegas , 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}
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.
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.