Abstract
Molecular dynamics simulations are performed to investigate the storage capacity and sustained release of nitrogen (N2) in the graphene-based nanocontainers. Sandwiched graphene–fullerene composites (SGFC) composed of two parallel graphene sheets and intercalated fullerenes are constructed. The simulation results show that the mass density of N2 at the first layer is extremely high, due to the strong adsorption ability of graphene sheets. And N2 molecules at this adsorbed layer are thermodynamically stable. Furthermore, we analyze the storage efficiency of SGFC. In general, the gravimetric and volumetric capacities decrease with the increasing number of intercalated fullerenes. On the contrary, the stability of SGFC is enhanced by more intercalated fullerenes. We therefore make a compromise and propose that 1 fullerene per 5 nm2 graphene to build a SGFC, which is much effective to storage N2. We also verify the reversibility that N2 can sustainably release from the SGFC. Our results may provide insights into the design of graphene-based nanocomposites for gas storage and sustained release with excellent structural stability and high storage capacity.
Similar content being viewed by others
References
Farzad S, Taghikhani V, Ghotbi C, Aminshahidi B, Lay EN (2007) Experimental and theoretical study of the effect of moisture on methane adsorption and desorption by activated carbon at 273.5 K. J. Nat. Gas Chem. 16:22
Shao X, Feng Z, Xue R, Ma C, Wang W, Peng X, Cao D (2011) Adsorption of CO2, CH4, CO2/N2 and CO2/CH4 in novel activated carbon beads: preparation, measurements and simulation. AICHE J. 57:3042
Vekeman J, Faginas-Lago N, Lombardi A, Merás ASD, Cuesta IG, Rosi M (2019) Molecular dynamics of CH4/N2 mixtures on a flexible Graphene layer adsorption and selectivity case study. Front. Chem. 7:386
Mosher K, He J, Liu Y, Rupp E, Wilcox J (2013) Molecular simulation of methane adsorption in micro- and mesoporous carbons with applications to coal and gas shale systems. Int. J. Coal Geol. 109-110:36
Wang W, Motuzas J, Zhao XS, Diniz da Costa JC (2019) 2D/3D assemblies of amine-functionalized graphene silica (templated) aerogel for enhanced CO2 sorption. ACS Appl. Mater. Interfaces 11:30391
Cervellera VR, Albertí M, Huarte-Larrañaga F (2008) A molecular dynamics simulation of air adsorption in single-walled carbon nanotube bundles. Int. J. Quantum Chem. 108:1714
Cheng H, Cooper AC, Pez GP, Kostov MK, Piotrowski P, Stuart SJ (2005) Molecular dynamics simulations on the effects of diameter and chirality on hydrogen adsorption in single walled carbon nanotubes. J. Phys. Chem. B 109:3780
Darkrim FL, Malbrunot P, Tartaglia GP (2002) Review of hydrogen storage by adsorption in carbon nanotubes. Int. J. Hydrogen Energ. 27:193
Chakraborty B, Modak P, Banerjee S (2012) Hydrogen storage in yttrium-decorated single walled carbon nanotube. J. Phys. Chem. C 116:22502
Rubes M, Bludsky O (2009) DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures. Chemphyschem 10:1868
Lugo G, Cuesta IG, Sanchez Marin J, Sanchez de Meras A (2016) MP2 study of physisorption of molecular hydrogen onto defective nanotubes: cooperative effect in Stone–Wales defects. J. Phys. Chem. A 120:4951
Rao CN, Sood AK, Subrahmanyam KS, Govindaraj A (2009) Graphene: the new two-dimensional nanomaterial. Angew Chem. Int. Ed. Engl. 48:7752
Yavari F, Koratkar N (2012) Graphene-based chemical sensors. J. Phys. Chem. Lett. 3:1746
Stoller MD, Park S, Zhu Y, An J, Ruoff RS (2008) Graphene-based ultracapacitors. Nano Lett. 8:3498
Gadipelli S, Guo ZX (2015) Graphene-based materials: synthesis and gas sorption, storage and separation. Prog. Mater. Sci. 69:1
Zhang Y, Ren L, Wang S, Marathe A, Chaudhuri J, Li G (2011) Functionalization of graphene sheets through fullerene attachment. Mater. Chem. 21:5386
Spyrou K, Kang L, Diamanti EK, Gengler RY, Gournis D, Prato M, Rudolf P (2013) A novel route towards high quality fullerene-pillared graphene. Canbon 61:313
Yu D, Park K, Durstock M, Dai L (2011) Fullerene-grafted graphene for efficient bulk heterojunction polymer photovoltaic devices. J. Phys. Chem. Lett. 2:1113
Kuc A, Zhechkov L, Patchkovskii S, Seifert G, Heine T (2007) Hydrogen sieving and storage in fullerene intercalated graphite. Nano Lett. 7:1
Ozturk Z, Baykasoglu C, Kirca M (2016) Sandwiched graphene–fullerene composite: a novel 3-D nanostructured material for hydrogen storage. Int. J. Hydrogen Energ. 41:6403
Peng X, Cao D, Wang W (2010) Computational study on purification of CO2 from natural gas by C60 intercalated graphite. J. Phys. Chem. B 49:8787
Kumar R, Suresh VM, Maji TK, Rao CNR (2014) Porous graphene frameworks pillared by organic linkers with tunable surface area and gas storage properties. Chem. Commun. 50:2015
Cai J, Chen J, Zeng P, Pang Z, Kong X (2019) Molecular mechanisms of CO2 adsorption in diamine-cross-linked graphene oxide. Chem. Mater. 31:3729
Terzyk AP, Furmaniak S, Gauden PA, Kowalczyk P (2009) Fullerene-intercalated graphene nano-containers mechanism of argon adsorption and high-pressure CH4 and CO2 storage capacities. Adsorpt. Sci. Technol. 27:281
Yin YF, Mays T, McEnaney B (2000) Molecular simulations of hydrogen storage in carbon nanotube arrays. Langmuir 16:10521
Tylianakis E, Psofogiannakis GM, Froudakis GE (2010) Li-doped pillared graphene oxide: a Graphene-based nanostructured material for hydrogen storage. J. Phys. Chem. Lett. 1:2459
Hummer G, Rasaiah JC, Noworyta JP (2001) Water conduction through the hydrophobic channel of a carbon nanotube. Nature 414:188
Salonen E, Lin S, Reid ML, Allegood M, Wang X, Rao AM, Vattulainen I, Ke PC (2008) Real-time translocation of fullerene reveals cell contraction. Small 4:1986
Rappe AK, Casewit CJ, Colwell KS, Goddard III WA, Skiff WM (1992) UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 114:10024
Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79:926
Berendsen HJC, Dvd S, Rv D (1995) GROMACS: a message-passing parallel molecular dynamics implementation. Comput. Phys. Commun. 91:43
Hess B, Kutzner C, Dvd S, Lindahl E (2008) GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation. J. Chem. Theory Comput. 4:435
Abraham MJ, Murtola T, Schulz R, Páll S, Smith JC, Hess B, Lindahl E (2015) GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1-2:19
Essmann U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) A smooth particle mesh Ewald method. J. Chem. Phys. 103:8577
Darden T, York D, Pedersen L (1993) Particle mesh Ewald: an N·log(N) method for Ewald sums in large systems. J. Chem. Phys. 98:10089
Nosé S (2006) A molecular dynamics method for simulations in the canonical ensemble. Mol. Phys. 52:255
Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31:1695
Parrinello M, Rahman A (1981) Polymorphic transitions in single crystals: a new molecular dynamics method. J. Appl. Phys. 52:7182
Miyamoto S, Kollman PA (1992) SETTLE: an analytical version of the SHAKE and RATTLE algorithm for rigid water models. J. Comput. Chem. 13:952
Hess B, Bekker H, Berendsen HJC, Fraaije JGEM (1997) LINCS: a linear constraint solver for molecular simulations. J. Comput. Chem. 18:1463
Wang C, Li Z, Li J, Xiu P, Hu J, Fang H (2008) High density gas state at water/graphite interface studied by molecular dynamics simulation. Chinese Phys. B 17:2646
Funding
This work was supported by the National Natural Science Foundation of China (Grant Nos. 11875236, 61575178, 11574272, U1832150), the Zhejiang Provincial Natural Science Foundation of China (Grant No. LY18A040001), and Zhejiang Provincial Science and Technology Project (Grant No. LGN18C200017).
Author information
Authors and Affiliations
Corresponding authors
Additional information
Publisher’s note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Mao, D., Wang, X., Zhou, G. et al. Fullerene-intercalated graphene nanocontainers for gas storage and sustained release. J Mol Model 26, 166 (2020). https://doi.org/10.1007/s00894-020-04417-1
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00894-020-04417-1