Compression-Induced Dehydrogenation of Graphene: Insight from Simulations
Boukhvalov D.W. Osipov V.Y.
December 2023Multidisciplinary Digital Publishing Institute (MDPI)
Hydrogen (Switzerland)
2023#4Issue 41022 - 1034 pp.
In this work, we reported the results of systematic studies of various configurations of chemically adsorbed hydrogen atoms on the surface of corrugated graphene induced by in-plane uniaxial compression. Different magnitudes of the substrate corrugations have been considered. Results of the calculations demonstrate the visible difference in the electronic structure of corrugated non-hydrogenated graphene, contrary to the absence of a visible effect of corrugation of graphene. The reciprocal effect of corrugation and local hydrogenation on the permeation of protons (H+) throughout the graphene membrane is also discussed. Results of the periodic DFT calculations demonstrate that binding energy between graphene and large hydrogen clusters drastically decreases with increasing the magnitudes of the corrugation graphene substrate. A similar effect of decreasing hydrogen binding energies was also observed for corrugated graphane. The obtained results can be used to control the release of hydrogen from graphene by switching mechanical stress on and off without applying additional heat.
bandgap , corrugation , desorption , DFT , graphane , graphene , strain
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Institute of Materials Physics and Chemistry, College of Science, Nanjing Forestry University, Nanjing, 210037, China
Institute of Physics and Technology, Satbayev University, Alma Ata, A25A1G8, Kazakhstan
Ioffe Institute, Polytechnicheskaya 26, St. Petersburg, 194021, Russian Federation
Institute of Materials Physics and Chemistry
Institute of Physics and Technology
Ioffe Institute
10 лет помогаем публиковать статьи Международный издатель
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