Density Functional Theory and ab Initio Molecular Dynamics Investigation of Hydronium Interactions with Graphene

Direct Measurement of Water-Assisted Ion Desorption and Solvation on Isolated Carbon Nanotubes

“…This hydronium, or the spare proton associated with it, is highly mobile in solution via a combination of thermal diffusion and proton hopping along adjacent water molecules known as the Grotthuss mechanism. , In this framework, our results prior to the removal of the water from the device show the interaction of the CNT device with either the hydronium ion itself or with a free H + transferring directly to the CNT surface. Evidence for these processes has been presented in MD simulations on graphene and other hydrophobic surfaces. − We note specifically two studies. First is simulations by Cole et al ., which show that, when distributed in an electrolytic solution over a graphene sheet, H 3 O + ions are found preferentially near the graphene/water interface at a separation distance equal to the height of the first water layer.…”

“…First is simulations by Cole et al, 57 which show that, when distributed in an electrolytic solution over a graphene sheet, H 3 O + ions are found preferentially near the graphene/ water interface at a separation distance equal to the height of the first water layer. Second, simulations of single hydronium ions over graphene surfaces by Mohammadi et al 53 show direct proton transfer back and forth between the carbon lattice and an adjacent water molecule.…”