Hydrogen storage in rippled graphene: Perspectives from multi-scale simulations

Frontiers in Materials

Volumn 2, Issue , 2015, Pages

  Camiola, Vito Dario ^a,b   Farchioni, Riccardo ^a,b,c   Cavallucci, Tommaso ^b,c   Rossi, Antonio ^b,d   Pellegrini, Vittorio ^a,b,d   Tozzini, Valentina ^a,b  

^a ISTITUTO NANOSCIENZE CNR   (Italy)

^b SCUOLA NORMALE SUPERIORE   (Italy)

^c UNIVERSITY OF PISA   (Italy)

^d ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

Author keywords

Classical molecular dynamics; Density functional theory; Flexural phonons; Hydrogen storage; Rippled graphene

Indexed keywords

DENSITY FUNCTIONAL THEORY; GRAPHENE; MOLECULAR DYNAMICS;

CLASSICAL MOLECULAR DYNAMICS; MULTI-SCALE SIMULATION; RIPPLED GRAPHENE;

HYDROGEN STORAGE;

EID: 84944393030     PISSN: None     EISSN: 22968016     Source Type: Journal    
DOI: 10.3389/fmats.2015.00003     Document Type: Review

References (23)

1. Bonaccorso, F., Colombo, L., Yu, G., Stoller, M., Tozzini, V., Ferrari, A. C., (2015). Graphene, related two dimensional crystals, and hybrid systems for energy conversion and storage. Science, 347, 1246501.10.1126/science.1246501, 25554791.
2. Burress, J. W., Gadipelli, S., Ford, J., Simmons, J. M., Zhou, W., Yildirim, T., (2010). Graphene oxide framework materials: theoretical predictions and experimental results. Angew. Chem. Int. Ed. Engl., 49, 8902–8904.10.1002/anie.201003328.
3. Camiola, V. D., Farchioni, R., Pellegrini, V., Tozzini, V., (2014). Hydrogen transport within graphene multilayers by means of flexural phonons. arXiv:1412.0923.
4. Cavallucci, T., (2014). Density Functional Theory Simulations of Electro-Mechanical Properties of Naturally Corrugated Epitaxial Graphene. MS thesis. Pisa: University of Pisa.
5. Fasolino, A., Los, J. H., Katsnelson, M. I., (2007). Intrinsic ripples in graphene. Nat. Mater., 6, 858–861.10.1038/nmat2011.
6. Goler, S., Coletti, C., Tozzini, V., Piazza, V., Mashoff, T., Beltram, F., (2013a). The influence of graphene curvature on hydrogen adsorption: towards hydrogen storage devices. J. Phys. Chem. C, 117, 11506–11513.10.1021/jp4017536.
7. Goler, S., Coletti, C., Piazza, V., Pingue, P., Colangelo, F., Pellegrini, V., (2013b). Revealing the atomic structure of the buffer layer between SiC(0 0 0 1) and epitaxial graphene. Carbon, 51, 249–254.10.1016/j.carbon.2012.08.050.
8. Harder, S., Spielmann, J., Intermann, J., Bandmann, H., (2011). Hydrogen storage in magnesium hydride: the molecular approach. Angew. Chem. Int. Ed. Engl., 50, 4156–4160.10.1002/anie.201101153.
9. Lindsay, L., Broido, D. A., (2010). Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene. Phys. Rev. B, 81, 205441.10.1103/PhysRevB.81.205441.
10. Mashoff, T., Takamura, M., Tanabe, S., Hibinio, H., Beltram, F., Heun, S., (2013). Hydrogen storage with titanium-functionalized graphene. Appl. Phys. Lett., 103, 013903.10.1063/1.4812830.
11. Mori, D., Hirose, K., (2009). Recent challenges of hydrogen storage technologies for fuel cell vehicles. Int. J. Hydrogen Energy, 34, 4569–4574.10.1016/j.ijhydene.2008.07.115, 22455082.
12. Patchkovskiim, S., Tse, J. S., Yurchenko, S. N., Zhechkov, L., Heine, T., Seifert, G., (2005). Graphene nanostructures as tunable storage media for molecular hydrogen. Proc. Natl. Acad. Sci. U.S.A., 102, 10439.10.1073/pnas.0501030102, 16020537.
13. Ramage, J., (1983). Energy: A Guidebook, 1st Edn. New York, NY: Oxford University Press.
14. Sakintuna, B., Lamari-Darkirim, F., Hirscher, M., (2007). Metal hydride materials for solid hydrogen storage: a review. Int. J. Hydrogen Energy, 32, 1121–1140.10.1016/j.ijhydene.2006.11.022.
15. Sastre, G., (2010). Hydrogen physisorption in metal-organic frameworks: concepts and quantum chemical calculations. Theor. Chem. Acc., 127, 259–270.10.1007/s00214-010-0766-y.
16. Sofo, J. O., Chaudhari, A. S., Barber, G. D., (2007). Graphane: a two-dimensional hydrocarbon. Phys. Rev. B, 75, 153401.10.1103/PhysRevB.75.153401.
17. Tozzini, V., Pellegrini, V., (2011). Reversible hydrogen storage by controlled buckling of graphene layers. J. Phys. Chem. C, 115, 25523–25528.10.1021/jp208262r.
18. Tozzini, V., Pellegrini, V., (2013). Prospects for hydrogen storage in graphene. Phys. Chem. Chem. Phys., 15, 80.10.1039/c2cp42538f, 23165421.
19. Wang, Z. F., Zhang, Y., Feng, L. F., (2011). Formation of hydrogenated graphene nanoripples by strain engineering and directed surface self-assembly. Phys. Rev. B, 83, 041403(R).10.1103/PhysRevB.83.041403.
20. Xu, P., Neek-Amal, M., Barber, S. D., Schoelz, J. K., Ackerman, M. L., Thibado, P. M., (2013). Unusual ultra-low-frequency fluctuations in freestanding graphene. Nat. Commun., 5, 3720.10.1038/ncomms4720, 24770734.
21. Zang, J., Wang, Q., Tu, Q., Ryu, S., Pugno, N., Buehler, M., (2013). Multifunctionality and control of the crumpling and unfolding of large-area graphene. Nat. Mater., 12, 321–325.10.1038/nmat3542, 23334002.
22. Zhirko, Y. I., Kovalyuk, Z. D., Pyrlja, M. M., Boledzyuk, V. B., (2007). “Application of layered InSe and GaSe crystals and powders for solid state hydrogen storage,” in Hydrogen Materials Science and Chemistry of Carbon Nanomaterials Series: NATO Security Through Science Series A: Chemistry and Biology (Springer), 325–340.10.1007/978-1-4020-5514-0_43.
23. Züttel, A., (2003). Materials for hydrogen storage. Mater. Today, 6, 24–33.10.1016/S1369-7021(03)00922-2.