Functionalization-Driven Formation of TiO₂/Ti₂CT _<i>x</i> Interfaces.

ABSTRACT: In this study, the nature of the interface between TiO₂ and MXenes was systematically explored by using density functional theory and taking Ti₂C as a case study. TiO₂/MXene interfaces are emerging as potential photoactive systems, but a deep understanding of their nature is often elusive. Our findings reveal that MXene surface functionalization predominantly governs the interaction between TiO₂ and MXenes. Specifically, when the Ti₂C MXene is terminated with -H or -OH or when it is not functionalized, the formation of the interface leads to a strong interaction due to the formation of new chemical bonds. Weak van der Waals interactions are present when the Ti₂C MXene surface termination involves -F, -Cl, or -O groups. The a

SUBMITTER: Garcia-Romeral N 

PROVIDER: S-EPMC12581151 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature