Amorphization of MXenes: Boosting Electrocatalytic Hydrogen Evolution

Abstract The emergence of amorphous 2D materials has opened up new avenue for materials science and nanotechnology in the recent years. Their unique disordered structure, excellent large‐area uniformity, and low fabrication cost make them important for various industrial applications. However, there have no reports on the amorphous MXene materials. In this work, the amorphous Ti 2 C–MXene (a‐Ti 2 C–MXene) model is built by ab initio molecular dynamics (AIMD) approach. This model is a unique amorphous model, which is totally different from continuous random network (CRN) model for silicate glass and amorphous model for amorphous 2D BN and graphene. The structure analysis shows that the a‐Ti 2 C–MXene composited by [Ti 5 C] and [Ti 6 C] cluster, which are surrounded by the region of mixed cluster [Ti x C], [Ti–Ti] cluster, and [C–C] cluster. There is a high chemical activity for hydrogen evolution reaction (HER) in a‐Ti 2 C–MXene with |Δ G H | 0.001 eV, implying that they serve as the potential boosting HER performance. The work provides insights that can pave the way for future research on novel MXene materials, leading to their increased applications in various fields.