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Heterostructures of 2D materials offer a fertile ground to study iontransport and charge storage. Here we employ ab initio molecular dynamics toexamine the proton-transfer/diffusion and redox behavior in a water layerconfined in the graphene-Ti3C2O2 heterostructure. We find that in comparisonwith the similar interface of water confined between Ti3C2O2 layers, protonredox rate in the dissimilar interface of graphene-Ti3C2O2 is much higher,owning to the very different interfacial structure as well as the interfacialelectric field induced by an electron transfer in the latter. Water moleculesin the dissimilar interface of the graphene-Ti3C2O2 heterostructure form adenser hydrogen-bond network with a preferred orientation of water molecules,leading to an increase of proton mobility with proton concentration in thegraphene-Ti3C2O2 interface. As the proton concentration further increases,proton mobility deceases, due to increasingly more frequent surface redoxevents that slow down proton mobility due to binding with surface O atoms. Ourwork provides important insights into how the dissimilar interface and theirassociated interfacial structure and properties impact proton transfer andredox in the confined space.

Proton dynamics in water confined at the interface of the graphene-MXene heterostructure