Functional Group Modification and Bonding Characteristics of Ti3C2 MXene‐Organic Composites from First‐Principles Calculations

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 Ti 3 C 2 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 Ti 3 C 2 and Ti 3 C 2 (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.