2018/09/03 by Massimiliano Bartolomei, Bartolomei, Massimiliano, Marta I. Hernández +5 · 1 citation
Engineering · Materials Science · #Advancements in Battery Materials #FOS: Physical sciences #Graphene research and applications #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Muon and positron interactions and applications
paper · pdf · doi:10.48550/arxiv.1809.00517
openalex publication_date 2018/09/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The interaction between protons and graphene is attracting a large interest\ndue to recent experiments showing that these charged species permeate through\nthe 2D material following a low barrier (~ 0.8 eV) activated process. A\npossible explanation involves the flipping of a chemisorbed proton (rotation of\nthe C-H+ bond from one to the other side of the carbon layer) and previous\nstudies have found so far that the energy barriers (around 3.5 eV) are too high\nto explain the experimental findings. Contrarily to the previously adopted\nmodel assuming an isolated proton, in this work we consider protonated graphene\nat high local coverage and explore the role played by nearby chemisorbed\nprotons in the permeation process. By means of density functional theory\ncalculations exploiting large molecular prototypes for graphene it is found\nthat, when various protons are adsorbed on the same carbon hexagonal ring, the\npermeation barrier can be reduced down to 1.0 eV. The related mechanism is\ndescribed in detail and could shed a new light on the interpretation of the\nexperimental observations for proton permeation through graphene.\n