English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/210916
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:


A cooperative multi-proton mechanism for proton permeation in graphene

AuthorsCampos-Martínez, José ; Hernández, Marta I. ; Hernández-Lamoneda, Ramón; Bartolomei, Massimiliano
Issue Date21-Feb-2019
PublisherPhantoms Foundation
Citation4th GraphIn International Conference (2019)
AbstractIt has been recently experimentally shown that the rule of impermeability of pristine graphene and some other 2D materials, to any kind of atom or molecule at room temperature is not fulfilled in the case of protons and their isotope deuterium[1,2]. These charged species permeate through the 2D material following a low barrier ( ~ 0.8 eV) activated process. Most of the theoretical attempts to provide with a reasonable explanation have found that permeation of the H+ (D+) involves large energy barriers (around 3.5 eV) and are therefore too high to explain the experimental findings[3]. In most previous models it was assumed an isolated proton permeating the 2D membrane. In this work however, we consider protonated graphene at high local coverage and explore the role played by nearby chemisorbed protons in the permeation process. By using density functional theory calculations applied to large molecular prototypes for graphene we have found[4] that when various protons are adsorbed on carbons belonging to the same hexagonal ring, permeation barrier can be lowered down to 1.0 eV, thus making feasible the permeation of protons through pristine graphene. The proposed insertion mechanism necessarily need to count with the nearby protons and it could be of relevance not only to help in the understanding of experiments from ref.[1,2], but also in many other scenarios. References [1][2][3][4]S. Hu, M. Lozada-Hidalgo, F. C. Wang, A. Mishchenko, F. Schedin, R. R. Nair, E. W. Hill,D. W. Boukhvalov, M. I. Katsnelson, R. A. W. Dryfe, et al., Nature 516, 227 (2014). M. Lozada-Hidalgo, S. Hu, O. Marshall, A. Mishchenko, A. N. Grigorenko, R. A. W. Dryfe,B. Radha, I. V. Grigorieva, and A. K. Geim, Science 351, 68 (2016). Kroes et al., Phys. Chem. Chem. Phys. 19, 5813 (2017), Ekayanake et al. J. Phys.Chem C, 1231, 24335 (2017), Shi et al. J. Phys. Chem. Letts. 8, 4354 (2017), Feng et atl, J. Phys.Chem. Lett., 8 , 6009 (2017), Poltavsky et al. J. Chem. Phys., 148, 204707 (2018), Mazzuca et al, J. Chem. Phys., 148, 224301 (2018). M. Bartolomei, M. I. Hernández, J. Campos-Martínez, R. Hernández-Lamoneda, Carbon, 2019.
DescriptionGraphIn: Graphene Industry – Challenges & Opportunities, Madrid, Spais, February 21 - 22, 2019. -- http://www.graphinconf.com/2019/index.php
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
Files in This Item:
File Description SizeFormat 
A cooperative multi-proton.pdf1,37 MBUnknownView/Open
Show full item record
Review this work

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.