Functional Group Modification and Bonding Characteristics of Ti3C2 MXene‐Organic Composites from First‐Principles Calculations. Issue 16 (7th July 2021)

• Record Type: Journal Article
• Authors: Zhu, Bowen; Wang, Kexuan; Gao, Haili; Wang, Qinhua; Pan, Xiaofeng; Fan, Mizi
• Is Part Of: Chemphyschem. Volume 22:Issue 16(2021)
• Page Start: 1675
• Page End: 1683
• Publication Date: 2021-07-07
• Subjects: adsorption energy -- density functional calculations -- electron transfer -- MXene -- surface chemistry; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.202100450
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: The unique physical structure and abundant surface functional groups of MXene make the grafted organic molecules exhibit specific electrical and optical properties. This work reports the results of first‐principles calculations to investigate the composite systems formed by different organic molecular monomers, namely acrylic acid (AA), acrylamide (AM), 1‐aziridineethanol (1‐AD) and glucose, and Ti3 C2 MXene saturated with different functional groups, namely −OH, −O and −F. The results show that the interaction between organic molecules and the MXene surface depends on the type of functional groups of the organic molecules, while the strength of the interaction is determined by the type of surface functional groups and the number of hydrogen bonds. The bare Ti3 C2 and Ti3 C2 (OH)2 can readily form strong chemical and hydrogen bonds with AA and AM molecules, leading to strong adsorption energy and a large amount of charge transfer, while the interaction between organic molecules and MXene saturated by −F or −O groups mainly exhibits physical interactions, accompanied by low adsorption energy and a small amount of charge transfer. This research provides theoretical guidance for the synthesis of high‐performance MXene organic composite systems. Abstract : Skin deep : The unique physical structure and abundant surface functional groups of MXene make organic molecules exhibit specific electrical and optical properties when absorbed on the MXene surface. Bare Ti3 C2 and Ti3 C2 (OH)2 can readily form strong chemical and hydrogen bonds with acrylic acid (AA) and acrylamide (AM) molecules, leading to strong adsorption energy and a large amount of charge transfer. In contrast, largely physical interactions occur between organic molecules and MXene surfaces saturated with −F or −O functional groups, accompanied by low adsorption energy and a small amount of charge transfer.