Topological Frustration Triggers Ultrafast Dynamics of Monolayer Water Confined in Graphene Slit Pores

Nanoconfined water exhibits astonishing properties that offer new opportunities in physics, biology and technology like energy-storage applications. Here we study such nanoconfined water using <i>ab initio</i> molecular dynamics simulations to elucidate the structure and dynamics of water monolayers in graphene-based slit pores. The significant population of dangling (or free) O-H bonds pointing toward the two confining walls, leads to topological frustration in the hydrogen bond network. This provides a novel channel for ultrafast diffusion distinct from what has been observed in bulk or interfacial water.