Ti₃C₂Tx MXene Catalyzed Ethylbenzene Dehydrogenation: Active Sites and Mechanism Exploration from both Experimental and Theoretical Aspects

Two-dimensional materials (such as graphene, MXenes) usually perform remarkably well as catalysts in comparison with their three-dimensional counterparts. In this work, Ti3AlC2-derived Ti3C2Tx MXene (T = O, OH, F) was prepared and employed in the direct dehydrogenation of ethylbenzene. A 92 μmol m–2 h–1 reactivity and a 40 h stability with almost no deactivation were observed, which is much better than those of the previously reported nanocarbon catalysts. The graphene-like layered structure and the C–Ti–O termination groups induced by the preparation process were thought to account for the good catalytic performance of Ti3C2Tx MXene from both experimental and computational perspectives. The discovery expands the application of two-dimensional MXenes and provides more choices in exploring high-activity catalysts for hydrocarbon dehydrogenation reactions.