Density functional based simulations of proton permeation of graphene and hexagonal boron nitride
| Autor: | Mikhail I. Katsnelson, Annalisa Fasolino, Jaap M. H. Kroes |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Proton
Theory of Condensed Matter General Physics and Astronomy FOS: Physical sciences 02 engineering and technology 010402 general chemistry Curvature 01 natural sciences 7. Clean energy law.invention law Proton transport Mesoscale and Nanoscale Physics (cond-mat.mes-hall) Physical and Theoretical Chemistry Physics Condensed Matter - Mesoscale and Nanoscale Physics Graphene Permeation 021001 nanoscience & nanotechnology 0104 chemical sciences 3. Good health Membrane Chemical physics Density functional theory 0210 nano-technology Ground state |
| Zdroj: | PCCP Physical Chemistry Chemical Physics, 19, 8, pp. 5813-5817 PCCP Physical Chemistry Chemical Physics, 19, 5813-5817 |
| ISSN: | 1463-9076 |
| Popis: | Using density functional theory, we study proton permeation through graphene and hexagonal boron nitride. We consider several factors influencing the barriers for permeation, including structural optimization, the role of the solvent, surface curvature and proton transport through hydrogenated samples. Furthermore, we discuss the ground state charge transfer from the membrane to the proton and the strong tendency for bond formation. If the process is assumed to be slow we find that none of these effects lead to a satisfactory answer to the observed discrepancies between theory and experiment. Comment: Physical Chemistry Chemical Physics, 2017 |
| Databáze: | OpenAIRE |
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