Low-energy hydrogen uptake by small-cage Cn and Cn-1B fullerenes
Abstract
We present a theoretical study of the hydrogen uptake capability of carbon fullerene cages Cn and their boron-doped heterofullerene equivalents Cn-1B, with n = 20, 40, and 60, irradiated by hydrogen atoms in an impact energy range of 0.1–100 eV. In order to predict exohedral and endohedral hydrogen captures as well as the scattering probability of hydrogen for various cage types and sizes, we perform quantum-classical molecular dynamics (QCMD) calculations using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. Maximum endohedral hydrogen capture probabilities of 20% for n = 60 and 14% for n = 40 are found at impact energies close to 15 eV for both Cn and Cn-1B systems. For n = 20, however, endohedral capture is observed at a maximum of 2%, while the exohedral capture reaches a maximum of 5% both at 15 eV. Similar results for the hydrogen capture are obtained by classical molecular dynamics based on the ReaxFF potential. Lastly, the stopping cross section per carbon atom from the QCMD simulations for all cage sizes displays a linear dependence on the projectile velocity with a threshold at 0.8 eV, and extrapolates well to the available theoretical data.
- Authors:
-
[1];
[2];
[3];
- Univ. Nacional Autonoma de Mexico (UNAM), Cuernavaca, Morelos (Mexico). Inst. de Ciencias Fisicas
- Stony Brook Univ., NY (United States). Inst. for Advance Computational Science
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computational Sciences & Engineering Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1435244
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Carbon
- Additional Journal Information:
- Journal Volume: 134; Journal Issue: C; Journal ID: ISSN 0008-6223
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 08 HYDROGEN; Hydrogen storage; Fullerenes; Heterofullerenes; Molecular dynamics; SCC-DFTB; ReaxFF potentials; Energy loss; Stopping cross section; Endohedral; Angular scattering
Citation Formats
Dominguez-Gutierrez, F. Javier, Krstic, Predrag S., Irle, Stephan, and Cabrera-Trujillo, Remigio. Low-energy hydrogen uptake by small-cage Cn and Cn-1B fullerenes. United States: N. p., 2018.
Web. doi:10.1016/j.carbon.2018.03.085.
Dominguez-Gutierrez, F. Javier, Krstic, Predrag S., Irle, Stephan, & Cabrera-Trujillo, Remigio. Low-energy hydrogen uptake by small-cage Cn and Cn-1B fullerenes. United States. https://doi.org/10.1016/j.carbon.2018.03.085
Dominguez-Gutierrez, F. Javier, Krstic, Predrag S., Irle, Stephan, and Cabrera-Trujillo, Remigio. Wed .
"Low-energy hydrogen uptake by small-cage Cn and Cn-1B fullerenes". United States. https://doi.org/10.1016/j.carbon.2018.03.085. https://www.osti.gov/servlets/purl/1435244.
@article{osti_1435244,
title = {Low-energy hydrogen uptake by small-cage Cn and Cn-1B fullerenes},
author = {Dominguez-Gutierrez, F. Javier and Krstic, Predrag S. and Irle, Stephan and Cabrera-Trujillo, Remigio},
abstractNote = {We present a theoretical study of the hydrogen uptake capability of carbon fullerene cages Cn and their boron-doped heterofullerene equivalents Cn-1B, with n = 20, 40, and 60, irradiated by hydrogen atoms in an impact energy range of 0.1–100 eV. In order to predict exohedral and endohedral hydrogen captures as well as the scattering probability of hydrogen for various cage types and sizes, we perform quantum-classical molecular dynamics (QCMD) calculations using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. Maximum endohedral hydrogen capture probabilities of 20% for n = 60 and 14% for n = 40 are found at impact energies close to 15 eV for both Cn and Cn-1B systems. For n = 20, however, endohedral capture is observed at a maximum of 2%, while the exohedral capture reaches a maximum of 5% both at 15 eV. Similar results for the hydrogen capture are obtained by classical molecular dynamics based on the ReaxFF potential. Lastly, the stopping cross section per carbon atom from the QCMD simulations for all cage sizes displays a linear dependence on the projectile velocity with a threshold at 0.8 eV, and extrapolates well to the available theoretical data.},
doi = {10.1016/j.carbon.2018.03.085},
journal = {Carbon},
number = C,
volume = 134,
place = {United States},
year = {Wed Aug 29 00:00:00 EDT 2018},
month = {Wed Aug 29 00:00:00 EDT 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 12 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Encapsulation of Molecular Hydrogen in Fullerene C60 by Organic Synthesis
journal, January 2005
- Komatsu, K.
- Science, Vol. 307, Issue 5707
Fullerene Nanocage Capacity for Hydrogen Storage
journal, October 2007
- Pupysheva, Olga V.; Farajian, Amir A.; Yakobson, Boris I.
- Nano Letters, Vol. 8, Issue 3
Hydrogen storage by carbon materials
journal, September 2006
- Ströbel, R.; Garche, J.; Moseley, P. T.
- Journal of Power Sources, Vol. 159, Issue 2
C60: Buckminsterfullerene
journal, November 1985
- Kroto, H. W.; Heath, J. R.; O'Brien, S. C.
- Nature, Vol. 318, Issue 6042
The infrared and ultraviolet absorption spectra of laboratory-produced carbon dust: evidence for the presence of the C60 molecule
journal, July 1990
- Krätschmer, W.; Fostiropoulos, K.; Huffman, Donald R.
- Chemical Physics Letters, Vol. 170, Issue 2-3
The bond force constant and bulk modulus of C60
journal, February 2014
- Peón-Escalante, R.; Villanueva, C.; Quintal, R.
- Computational Materials Science, Vol. 83
Solid C60: a new form of carbon
journal, September 1990
- Krätschmer, W.; Lamb, Lowell D.; Fostiropoulos, K.
- Nature, Vol. 347, Issue 6291
Experimental study of industrial scale fullerene production by combustion synthesis
journal, January 2005
- Takehara, Hiroaki; Fujiwara, Masashi; Arikawa, Mineyuki
- Carbon, Vol. 43, Issue 2
Hydration of Graphite Oxide in Electrolyte and Non-Electrolyte Solutions
journal, November 2011
- Luzan, Serhiy M.; Talyzin, Alexandr V.
- The Journal of Physical Chemistry C, Vol. 115, Issue 50
Buckminsterfullerane: The Inside Story
journal, July 1991
- Saunders, M.
- Science, Vol. 253, Issue 5017
Optimization of a Genetic Algorithm for the Functionalization of Fullerenes
journal, April 2012
- Addicoat, Matthew A.; Page, Alister J.; Brain, Zoe E.
- Journal of Chemical Theory and Computation, Vol. 8, Issue 5
Endohedral formation, energy transfer, and dissociation in collisions between Li+ and C60
journal, December 1998
- Bernshtein, V.; Oref, I.
- The Journal of Chemical Physics, Vol. 109, Issue 22
Intramolecular energy redistribution in C60 following high-energy collisions with Li+
journal, November 1999
- Bernshtein, V.; Oref, I.
- Chemical Physics Letters, Vol. 313, Issue 1-2
Collisions of rare gas ions with C60: Endohedral formation, energy transfer, and scattering dynamics
journal, November 1997
- Basir, Yousef; Anderson, Scott L.
- The Journal of Chemical Physics, Vol. 107, Issue 20
Excitation and Fragmentation Mechanisms in Ion-Fullerene Collisions
journal, June 2001
- Kunert, Thomas; Schmidt, Rüdiger
- Physical Review Letters, Vol. 86, Issue 23
Influence of endohedral confinement of atoms on structural and dynamical properties of the C60 fullerene
journal, October 2017
- Etindele, A. J.; Maezono, R.; Melingui Melono, R. L.
- Chemical Physics Letters, Vol. 685
Endohedral Fullerenes
journal, May 2013
- Popov, Alexey A.; Yang, Shangfeng; Dunsch, Lothar
- Chemical Reviews, Vol. 113, Issue 8
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
journal, September 1998
- Elstner, M.; Porezag, D.; Jungnickel, G.
- Physical Review B, Vol. 58, Issue 11, p. 7260-7268
Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal–carbon bonding
journal, January 2016
- Deng, Qingming; Heine, Thomas; Irle, Stephan
- Nanoscale, Vol. 8, Issue 6
A path for synthesis of boron-nitride nanostructures in volume of arc plasma
journal, January 2017
- Han, Longtao; Krstić, Predrag
- Nanotechnology, Vol. 28, Issue 7
Studies of lithiumization and boronization of ATJ graphite PFCs in NSTX-U
journal, August 2017
- Domínguez-Gutiérrez, F. J.; Bedoya, F.; Krstic, P. S.
- Nuclear Materials and Energy, Vol. 12
A computational study of hydrogen detection by borophene
journal, January 2017
- Novotný, Michal; Domínguez-Gutiérrez, Francisco Javier; Krstić, Predrag
- Journal of Materials Chemistry C, Vol. 5, Issue 22
Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers
journal, August 2005
- Zheng, Guishan; Irle, Stephan; Morokuma, Keiji
- Chemical Physics Letters, Vol. 412, Issue 1-3
The ReaxFF reactive force-field: development, applications and future directions
journal, March 2016
- Senftle, Thomas P.; Hong, Sungwook; Islam, Md Mahbubul
- npj Computational Materials, Vol. 2, Issue 1
Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials
journal, June 2011
- Qian, Hu-Jun; van Duin, Adri C. T.; Morokuma, Keiji
- Journal of Chemical Theory and Computation, Vol. 7, Issue 7
The boron heterofullerenes C59B and C69B: generation, extraction, mass spectrometric and XPS characterization
journal, February 1996
- Muhr, H. -J.; Nesper, R.; Schnyder, B.
- Chemical Physics Letters, Vol. 249, Issue 5-6
Impurity states in doped fullerenes: C59B and C59N
journal, March 1992
- Andreoni, Wanda; Gygi, François; Parrinello, Michele
- Chemical Physics Letters, Vol. 190, Issue 3-4
Patterns for addition to C59BHElectronic supplementary information (ESI) available: Heats of formation and single-point energies for heterofullerenes. See http://www.rsc.org/suppdata/cp/b3/b300458a/
journal, March 2003
- Liang, Yunxiao; Wang, Guichang; Xu, Xiufang
- Physical Chemistry Chemical Physics, Vol. 5, Issue 9
The hydrogenation process as a method of investigation of fullerene C60 molecule
journal, February 2015
- Schur, D. V.; Zaginaichenko, S. Y.; Veziroglu, T. N.
- International Journal of Hydrogen Energy, Vol. 40, Issue 6
Formation of Heterofullerenes by Direct Exposure of C 60 to Boron Vapor
journal, December 2012
- Dunk, Paul W.; Rodríguez-Fortea, Antonio; Kaiser, Nathan K.
- Angewandte Chemie International Edition, Vol. 52, Issue 1
A comparative study of the radial distribution of hydrogen on C20, C19Si, and C19B cage fullerenes: a Monte Carlo simulation
journal, May 2016
- Nikmaram, F. R.
- Journal of Structural Chemistry, Vol. 57, Issue 3
Ab initio study on the strain and stability of the possible isomers of C40 and C40H40
journal, March 2002
- Yang, Xia; Wang, Guichang; Yang, Zuoyin
- Journal of Molecular Structure: THEOCHEM, Vol. 579, Issue 1-3
Molecular dynamics studies of inelastic scattering and fragmentation in collisions of with rare-gas atoms
journal, December 1997
- Ehlich, R.; Knospe, O.; Schmidt, R.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 30, Issue 23
Electronic stopping in ion–fullerene collisions
journal, March 2001
- Schlathölter, T.; Hadjar, O.; Hoekstra, R.
- Applied Physics A Materials Science & Processing, Vol. 72, Issue 3
Electronic excitation in collisions: Evaporation and ionization
journal, July 2000
- Opitz, J.; Lebius, H.; Tomita, S.
- Physical Review A, Vol. 62, Issue 2
On the reticular construction concept of covalent organic frameworks
journal, January 2010
- Lukose, Binit; Kuc, Agnieszka; Frenzel, Johannes
- Beilstein Journal of Nanotechnology, Vol. 1
Simplified LCAO Method for the Periodic Potential Problem
journal, June 1954
- Slater, J. C.; Koster, G. F.
- Physical Review, Vol. 94, Issue 6
Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C 38 , C 40 , and C 42
journal, January 2009
- Małolepsza, Edyta; Lee, Yuan-Pern; Witek, Henryk A.
- International Journal of Quantum Chemistry, Vol. 109, Issue 9
Hydrogen storage on lithium decorated zeolite templated carbon, DFT study
journal, December 2017
- Isidro-Ortega, Frank J.; Pacheco-Sánchez, Juan H.; Desales-Guzmán, Luis A.
- International Journal of Hydrogen Energy, Vol. 42, Issue 52
Works referencing / citing this record:
Mapping the structural diversity of C 60 carbon clusters and their infrared spectra
journal, May 2019
- Dubosq, C.; Falvo, C.; Calvo, F.
- Astronomy & Astrophysics, Vol. 625
Molecular dynamics simulations for hydrogen adsorption in low energy collisions with carbon and boron-nitride nanotubes
journal, March 2019
- Domínguez-Gutiérrez, F. J.; Martínez-Flores, C.; Cabrera-Trujillo, R.
- Journal of Applied Physics, Vol. 125, Issue 9
Mapping the structural diversity of C60 carbon clusters and their infrared spectra
text, January 2019
- Dubosq, C.; Falvo, C.; Calvo, F.
- arXiv