Desorption of Hydrogen from Graphene Induced by Charge Injection

Abstract Hydrogen adsorbed on a graphene electrode in contact with an aqueous solution is metastable state. Here, its desorption induced by small positive charge pulse was studied molecular dynamics tight binding method based density functional theory. The efficiency of the code allowed to follow trajectory desorbed particle detail. Desorption triggered oxygen atom water, which attracted surface and approached hydrogen. Charge transfer occured, hydrogen attached water molecule form hydronium ion, drifted into solution, changed solvation underwent Grotthus steps. reverse process, adsorption proton from required high negative charge. reaction governed field right front electrode, not potential. time that takes much shorter than relaxation double layer, so simulations performed constant potential may be realistic.