Compression-Induced Dehydrogenation of Graphene: Insight from Simulations
Abstract
:1. Introduction
2. Materials and Method
3. Results and Discussions
3.1. Simulation of Non-Hydrogenated Ripples
3.2. Hydrogen Clusters on the Top of the Ripples
3.3. Hydrogen Desorption from Rippled Graphane
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Lattice Compression, % | E(Graphane), eV/H | E(Semi-Hydrogenated), eV/H |
---|---|---|
Non-compressed flat graphene | 0.93 | 0.42 |
4.5 | 0.33 | 0.35 |
7.5 | 0.24 | 0.32 |
8.4 | 0.11 | 0.30 |
11.3 | 0.07 | 0.29 |
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Boukhvalov, D.W.; Osipov, V.Y. Compression-Induced Dehydrogenation of Graphene: Insight from Simulations. Hydrogen 2023, 4, 1022-1034. https://doi.org/10.3390/hydrogen4040059
Boukhvalov DW, Osipov VY. Compression-Induced Dehydrogenation of Graphene: Insight from Simulations. Hydrogen. 2023; 4(4):1022-1034. https://doi.org/10.3390/hydrogen4040059
Chicago/Turabian StyleBoukhvalov, Danil W., and Vladimir Yu. Osipov. 2023. "Compression-Induced Dehydrogenation of Graphene: Insight from Simulations" Hydrogen 4, no. 4: 1022-1034. https://doi.org/10.3390/hydrogen4040059