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As emerging atomically ultrathin metal compounds, MXenes show great promisefor catalysts and nanoelectronics applications due to the abundant surfaceterminations and high metallic conductivity. However, the tendency of theinterlayer adhesion and suffering from environmental disturbances significantlylimit their endurance and efficiency. Herein via conducting first-principlescalculations, we explore surface passivation and exfoliation of MXene viapolymers which have been experimentally proven to promote the performance. Ninekinds of monomers together with the typical MXene Ti3C2T2 (T= None, O, F, OH,F0.5O0.5) as prototype composites are explored with respect to the adsorptionand charge transfer associated with energetics and chemical redox,respectively. Our work shows that naked Ti3C2 MXene has a strong ability tocleave and decompose the monomers. Surface functionalized Ti3C2F2, Ti3C2FO, andTi3C2O2 have a weak binding with monomers through only van der Waals force,whereas Ti3C2(OH)2 also exhibits strengthened binding for some monomers.Specific functional groups in the monomer, such as the halogen, sulfur, andhydroxyl groups or a relatively planar aromatic structure, largely contributeto the adsorption. We reveal that the functionalization through polymer wouldalter the carriers' density via interfacial charge transfer in MXenes. Whilethe naked Ti3C2 and Ti3C2(OH)2 donate electrons to the polymers, the Ti3C2F2,Ti3C2FO, and Ti3C2O2 receive small amounts of electrons transferred from thepolymer, highly depending on the types of the monomers. The varying ability ofcharge transfer and exfoliation energy of different monomers implies greatflexibility for designing polymers to exfoliate the MXene and modulate thecarrier densities which is highly desired for altering conductivity, dielectricproperties, and promoted endurance.

Strongly Modulated Exfoliation and Functionalization of MXene with Rational Designed Groups in Polymer: A Theoretical Study