Insights into the MXene interfaces from simulations

First principles molecular dynamics simulations of the MXene/water interfaces and the organic groups on the MXene surfaces will be presented. First, we will show how the proton transport across the interface and in confined water layers for MXenes and MXene/graphene heterostructures. Second, we will discuss the reactivity of MXene with water, to address the stability issue, including how the defects in the MXene layer impacts its reactivity with water. Hydrogen bond network, water dipoles, and Ti-water interaction are found to play important roles in the processes examined. Last, we will look at some organic groups on the MXene surface to examine the unique inorganic-organic interface on MXenes.