A metallic peanut-shaped carbon nanotube and its potential for CO2 capture
Abstract
One of the greatest challenges in greenhouse gas reduction is to develop low-cost materials capable of efficient CO2 capture. Carbon, due to its flexible bonding characteristics, numerous allotropic forms, and lightweight, is an attractive material for such investigation. Inspired by the experimental synthesis of C50Cl10 in milligram quantities and recent works on peanut-shaped carbon nanotubes (PSNT), using state-of-the-art first-principles theory and molecular dynamics simulation, here we have discovered a new form of C50 fullerene-based PSNT, α-PSNT. which is not only dynamically and thermally stable, but also energetically more stable than previously identified PSNTs composed of C50 cages, and can withstand temperatures to 1000 K. Due to its unique atomic configuration, α-PSNT exhibits interesting physical properties including a high heat capacity, ultra-soft mechanical property with Young's modulus being a quarter of single-walled carbon nanotube (SWNT), and chirality independent metallicity. A systematical study of the adsorption properties reveals that both pristine and N-doped α-PSNTs have better CO2 adsorption properties than SWNTs. The underline mechanism is that the intrinsic metallicity improves its ability to capture CO2 as well as other gases because of the high density of electronic states at the Fermi level.
- Authors:
-
- Peking University, Beijing (China)
- Tohoku University, Sendai (Japan); Sri Ramaswamy University, Kattankulathur (India)
- Virginia Commonwealth University, Richmond, VA (United States)
- Publication Date:
- Research Org.:
- Virginia Commonwealth Univ., Richmond, VA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Key Research and Development Program of China; National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1538058
- Alternate Identifier(s):
- OSTI ID: 1548679
- Grant/Contract Number:
- FG02-96ER45579; 2016YFE0127300, 2017YFA0205003; NSFC-11174014; NSFC-21773004
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Carbon
- Additional Journal Information:
- Journal Volume: 132; Journal Issue: C; Journal ID: ISSN 0008-6223
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 77 NANOSCIENCE AND NANOTECHNOLOGY; metallic carbon; peanut-shaped carbon nanotube; CO2 capture; C50 fullerene; N doping
Citation Formats
Zhao, Tianshan, Wang, Qian, Kawazoe, Yoshiyuki, and Jena, Puru. A metallic peanut-shaped carbon nanotube and its potential for CO2 capture. United States: N. p., 2018.
Web. doi:10.1016/j.carbon.2018.02.061.
Zhao, Tianshan, Wang, Qian, Kawazoe, Yoshiyuki, & Jena, Puru. A metallic peanut-shaped carbon nanotube and its potential for CO2 capture. United States. https://doi.org/10.1016/j.carbon.2018.02.061
Zhao, Tianshan, Wang, Qian, Kawazoe, Yoshiyuki, and Jena, Puru. Thu .
"A metallic peanut-shaped carbon nanotube and its potential for CO2 capture". United States. https://doi.org/10.1016/j.carbon.2018.02.061. https://www.osti.gov/servlets/purl/1538058.
@article{osti_1538058,
title = {A metallic peanut-shaped carbon nanotube and its potential for CO2 capture},
author = {Zhao, Tianshan and Wang, Qian and Kawazoe, Yoshiyuki and Jena, Puru},
abstractNote = {One of the greatest challenges in greenhouse gas reduction is to develop low-cost materials capable of efficient CO2 capture. Carbon, due to its flexible bonding characteristics, numerous allotropic forms, and lightweight, is an attractive material for such investigation. Inspired by the experimental synthesis of C50Cl10 in milligram quantities and recent works on peanut-shaped carbon nanotubes (PSNT), using state-of-the-art first-principles theory and molecular dynamics simulation, here we have discovered a new form of C50 fullerene-based PSNT, α-PSNT. which is not only dynamically and thermally stable, but also energetically more stable than previously identified PSNTs composed of C50 cages, and can withstand temperatures to 1000 K. Due to its unique atomic configuration, α-PSNT exhibits interesting physical properties including a high heat capacity, ultra-soft mechanical property with Young's modulus being a quarter of single-walled carbon nanotube (SWNT), and chirality independent metallicity. A systematical study of the adsorption properties reveals that both pristine and N-doped α-PSNTs have better CO2 adsorption properties than SWNTs. The underline mechanism is that the intrinsic metallicity improves its ability to capture CO2 as well as other gases because of the high density of electronic states at the Fermi level.},
doi = {10.1016/j.carbon.2018.02.061},
journal = {Carbon},
number = C,
volume = 132,
place = {United States},
year = {Thu Feb 15 00:00:00 EST 2018},
month = {Thu Feb 15 00:00:00 EST 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: 9 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:
Ab initio study of structure, stability and ionization potentials of the anions PF−6 and P2F−11
journal, October 1990
- Kölmel, Christoph; Palm, Gottfried; Ahlrichs, Reinhart
- Chemical Physics Letters, Vol. 173, Issue 2-3
New Metallic Allotropes of Planar and Tubular Carbon
journal, February 2000
- Terrones, H.; Terrones, M.; Hernández, E.
- Physical Review Letters, Vol. 84, Issue 8
Selective Visible-Light-Driven CO 2 Reduction on a p-Type Dye-Sensitized NiO Photocathode
journal, September 2014
- Bachmeier, Andreas; Hall, Samuel; Ragsdale, Stephen W.
- Journal of the American Chemical Society, Vol. 136, Issue 39
Intrinsic ferromagnetism in two-dimensional carbon structures: Triangular graphene nanoflakes linked by carbon chains
journal, August 2011
- Zhou, Jian; Wang, Qian; Sun, Qiang
- Physical Review B, Vol. 84, Issue 8
Superhalogen Properties of Fluorinated Coinage Metal Clusters
journal, July 2010
- Koirala, Pratik; Willis, Mary; Kiran, Boggavarapu
- The Journal of Physical Chemistry C, Vol. 114, Issue 38
Properties of Fullerene[50] and D 5 h Decachlorofullerene[50]: A Computational Study
journal, November 2004
- Lu, Xin; Chen, Zhongfang; Thiel, Walter
- Journal of the American Chemical Society, Vol. 126, Issue 45
C60: Buckminsterfullerene
journal, November 1985
- Kroto, H. W.; Heath, J. R.; O'Brien, S. C.
- Nature, Vol. 318, Issue 6042
Electronic structure of graphene tubules based on
journal, July 1992
- Saito, Riichiro; Fujita, Mitsutaka; Dresselhaus, G.
- Physical Review B, Vol. 46, Issue 3
New aspects of the metal–insulator transition in single-domain vanadium dioxide nanobeams
journal, May 2009
- Wei, Jiang; Wang, Zenghui; Chen, Wei
- Nature Nanotechnology, Vol. 4, Issue 7
Incorporation of Nitrogen Defects for Efficient Reduction of CO 2 via Two-Electron Pathway on Three-Dimensional Graphene Foam
journal, December 2015
- Wu, Jingjie; Liu, Mingjie; Sharma, Pranav P.
- Nano Letters, Vol. 16, Issue 1
Nitrogen-Doped Carbon Nanotube Arrays for High-Efficiency Electrochemical Reduction of CO 2 : On the Understanding of Defects, Defect Density, and Selectivity
journal, September 2015
- Sharma, Pranav P.; Wu, Jingjie; Yadav, Ram Manohar
- Angewandte Chemie International Edition, Vol. 54, Issue 46
A grid-based Bader analysis algorithm without lattice bias
journal, January 2009
- Tang, W.; Sanville, E.; Henkelman, G.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
High-resolution transmission electron microscopic and electron diffraction studies of C60 single crystal films before and after electron-beam irradiation
journal, January 2015
- Masuda, Hideki; Onoe, Jun; Yasuda, Hidehiro
- Carbon, Vol. 81
Assembling Crystals from Clusters
journal, July 1993
- Khanna, S. N.; Jena, P.
- Physical Review Letters, Vol. 71, Issue 1
Electrochemical Capture and Release of Carbon Dioxide
journal, January 2017
- Rheinhardt, Joseph H.; Singh, Poonam; Tarakeshwar, Pilarisetty
- ACS Energy Letters, Vol. 2, Issue 2
Structurally Designed Synthesis of Mechanically Stable Poly(benzoxazine-co-resol)-Based Porous Carbon Monoliths and Their Application as High-Performance CO 2 Capture Sorbents
journal, July 2011
- Hao, Guang-Ping; Li, Wen-Cui; Qian, Dan
- Journal of the American Chemical Society, Vol. 133, Issue 29
Definitive Band Gaps for Single-Wall Carbon Nanotubes
journal, September 2010
- Matsuda, Yuki; Tahir-Kheli, Jamil; Goddard, William A.
- The Journal of Physical Chemistry Letters, Vol. 1, Issue 19
Optical phonons in carbon nanotubes: Kohn anomalies, Peierls distortions, and dynamic effects
journal, January 2007
- Piscanec, Stefano; Lazzeri, Michele; Robertson, J.
- Physical Review B, Vol. 75, Issue 3
Two-dimensional periodic arrangement of one-dimensional polymerized C60 evidenced by high-resolution cryo-transmission electron microscopy
journal, January 2016
- Masuda, Hideki; Yasuda, Hidehiro; Onoe, Jun
- Carbon, Vol. 96
-Electron Ferromagnetism in Metal-Free Carbon Probed by Soft X-Ray Dichroism
journal, May 2007
- Ohldag, H.; Tyliszczak, T.; Höhne, R.
- Physical Review Letters, Vol. 98, Issue 18
Experimental evidence for the influence of charge on the adsorption capacity of carbon dioxide on charged fullerenes
journal, January 2016
- Ralser, Stefan; Kaiser, Alexander; Probst, Michael
- Physical Chemistry Chemical Physics, Vol. 18, Issue 4
Three-Dimensional Metallic Boron Nitride
journal, November 2013
- Zhang, Shunhong; Wang, Qian; Kawazoe, Yoshiyuki
- Journal of the American Chemical Society, Vol. 135, Issue 48
Ni–Fe–S Cubanes in CO 2 Reduction Electrocatalysis: A DFT Study
journal, October 2013
- Varley, J. B.; Hansen, H. A.; Ammitzbøll, N. L.
- ACS Catalysis, Vol. 3, Issue 11
A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984
- Nosé, Shuichi
- The Journal of Chemical Physics, Vol. 81, Issue 1
Advantages of Solar Hydrogen Compared to Direct Carbon Dioxide Reduction for Solar Fuel Production
journal, October 2016
- Parkinson, Bruce
- ACS Energy Letters, Vol. 1, Issue 5
CO 2 Activation and Hydrogenation by PtH n − Cluster Anions
journal, July 2016
- Zhang, Xinxing; Liu, Gaoxiang; Meiwes-Broer, Karl-Heinz
- Angewandte Chemie International Edition, Vol. 55, Issue 33
Emerging Research Frontiers in Physical Chemistry
journal, December 2012
- Kamat, Prashant V.; Schatz, George C.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 1
Porous BN with vacancy defects for selective removal of CO from H 2 feed gas in hydrogen fuel cells: a DFT study
journal, January 2016
- Li, Lanlan; Yu, Xiaofei; Yang, Xiaojing
- Journal of Materials Chemistry A, Vol. 4, Issue 40
Emergence of New Materials for Light–Energy Conversion: Perovskites, Metal Clusters, and 2-D Hybrids
journal, November 2014
- Kamat, Prashant V.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 23
Atomic Configuration of Nitrogen-Doped Single-Walled Carbon Nanotubes
journal, September 2014
- Arenal, Raul; March, Katia; Ewels, Chris P.
- Nano Letters, Vol. 14, Issue 10
Hydrocarbon analogues of boron clusters — planarity, aromaticity and antiaromaticity
journal, November 2003
- Zhai, Hua-Jin; Kiran, Boggavarapu; Li, Jun
- Nature Materials, Vol. 2, Issue 12
All-carbon-based porous topological semimetal for Li-ion battery anode material
journal, January 2017
- Liu, Junyi; Wang, Shuo; Sun, Qiang
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 4
Feasibility of Single-Walled Carbon Nanotubes as Materials for CO 2 Adsorption: A DFT Study
journal, September 2012
- Quiñonero, David; Frontera, Antonio; Deyà, Pere M.
- The Journal of Physical Chemistry C, Vol. 116, Issue 39
Photoelectron spectroscopic and computational study of (M–CO 2 ) − anions, M = Cu, Ag, Au
journal, November 2015
- Lim, Eunhak; Kim, Seong K.; Bowen, Kit H.
- The Journal of Chemical Physics, Vol. 143, Issue 17
Atomic clusters: Building blocks for a class of solids
journal, May 1995
- Khanna, S. N.; Jena, P.
- Physical Review B, Vol. 51, Issue 19
Assembling crystals from clusters
journal, September 1992
- Khanna, S. N.; Jena, P.
- Physical Review Letters, Vol. 69, Issue 11
Stable three-dimensional metallic carbon with interlocking hexagons
journal, November 2013
- Zhang, S.; Wang, Q.; Chen, X.
- Proceedings of the National Academy of Sciences, Vol. 110, Issue 47
A simple measure of electron localization in atomic and molecular systems
journal, May 1990
- Becke, A. D.; Edgecombe, K. E.
- The Journal of Chemical Physics, Vol. 92, Issue 9
Physics of cluster assembled materials
journal, October 1996
- Jena, P.; Khanna, S. N.
- Materials Science and Engineering: A, Vol. 217-218
Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations
journal, February 2006
- Tohei, Tetsuya; Kuwabara, Akihide; Oba, Fumiyasu
- Physical Review B, Vol. 73, Issue 6
Advances in CO2 capture technology—The U.S. Department of Energy's Carbon Sequestration Program
journal, January 2008
- Figueroa, José D.; Fout, Timothy; Plasynski, Sean
- International Journal of Greenhouse Gas Control, Vol. 2, Issue 1, p. 9-20
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2 Capture
journal, February 2008
- Banerjee, Rahul; Phan, Anh; Wang, Bo
- Science, Vol. 319, Issue 5865, p. 939-943
Experimental evidence for the formation of fullerenes by collisional heating of carbon rings in the gas phase
journal, May 1993
- von Helden, Gert; Gotts, Nigel G.; Bowers, Michael T.
- Nature, Vol. 363, Issue 6424
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
In Situ Band Gap Engineering of Carbon Nanotubes
journal, September 1997
- Crespi, Vincent H.; Cohen, Marvin L.; Rubio, Angel
- Physical Review Letters, Vol. 79, Issue 11
Elastic properties of single-walled carbon nanotubes
journal, January 2000
- Popov, V. N.; Van Doren, V. E.; Balkanski, M.
- Physical Review B, Vol. 61, Issue 4
Thermodynamics and structure of hydrogen, methane, argon, oxygen, and carbon dioxide adsorbed on single-wall carbon nanotube bundles
journal, July 2004
- Bienfait, M.; Zeppenfeld, P.; Dupont-Pavlovsky, N.
- Physical Review B, Vol. 70, Issue 3
Combined DFT/CC and IR spectroscopic studies on carbon dioxide adsorption on the zeolite H-FER
journal, January 2009
- Pulido, A.; Delgado, M. R.; Bludský, O.
- Energy & Environmental Science, Vol. 2, Issue 11
Theoretical Study on the Peanut-Shaped Dimers and Nanotubes Consisted of C 50 Cages
journal, December 2011
- Bai, Hongcun; Qiao, Weiye; Wang, Guo
- Journal of Nanoscience and Nanotechnology, Vol. 11, Issue 12
Object-oriented Programming Paradigms for Molecular Modeling
journal, January 2003
- Gupta, Amit; Chempath, Shaji; Sanborn, Martin J.
- Molecular Simulation, Vol. 29, Issue 1
Highly effective sites and selectivity of nitrogen-doped graphene/CNT catalysts for CO 2 electrochemical reduction
journal, January 2016
- Chai, Guo-Liang; Guo, Zheng-Xiao
- Chemical Science, Vol. 7, Issue 2
Gas-Phase Ion Chromatography: Transition Metal State Selection and Carbon Cluster Formation
journal, June 1993
- Bowers, M. T.; Kemper, P. R.; von Helden, G.
- Science, Vol. 260, Issue 5113
Molecular-Scale Size Tuning of Covalently Bound Assembly of C 60 Molecules
journal, September 2011
- Nakaya, Masato; Aono, Masakazu; Nakayama, Tomonobu
- ACS Nano, Vol. 5, Issue 10
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
- Grimme, Stefan
- Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
Tomonaga-Luttinger liquid theory for metallic fullurene polymers
journal, April 2016
- Yoshioka, Hideo; Shima, Hiroyuki; Noda, Yusuke
- Physical Review B, Vol. 93, Issue 16
Origin of Catalytic Effect in the Reduction of CO 2 at Nanostructured TiO 2 Films
journal, August 2014
- Ramesha, Ganganahalli K.; Brennecke, Joan F.; Kamat, Prashant V.
- ACS Catalysis, Vol. 4, Issue 9
Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites
journal, September 2016
- Kulkarni, Ambarish R.; Zhao, Zhi-Jian; Siahrostami, Samira
- ACS Catalysis, Vol. 6, Issue 10
Running the Clock: CO 2 Catalysis in the Age of Anthropocene
journal, June 2016
- Robert, Marc
- ACS Energy Letters, Vol. 1, Issue 1
Capturing the Labile Fullerene[50] as C50Cl10
journal, April 2004
- Xie, S. -Y.
- Science, Vol. 304, Issue 5671
Nitrogen-doped mesoporous carbon of extraordinary capacitance for electrochemical energy storage
journal, December 2015
- Lin, T.; Chen, I. -W.; Liu, F.
- Science, Vol. 350, Issue 6267
Nitrogen-Doped Fullerene as a Potential Catalyst for Hydrogen Fuel Cells
journal, February 2013
- Gao, Feng; Zhao, Guang-Lin; Yang, Shizhong
- Journal of the American Chemical Society, Vol. 135, Issue 9
Energy Storage in Cubane Derivatives and Their Real-Time Decomposition: Computational Molecular Dynamics and Thermodynamics
journal, June 2016
- Chaban, Vitaly V.; Prezhdo, Oleg V.
- ACS Energy Letters, Vol. 1, Issue 1
Decorating (C60)n+, n=1–3, with CO2 at low temperatures: Sterically enhanced physisorption
journal, November 2013
- Mauracher, A.; Kaiser, A.; Probst, M.
- International Journal of Mass Spectrometry, Vol. 354-355
Holy Grails of Solar Photochemistry
journal, November 2016
- Kamat, Prashant V.
- ACS Energy Letters, Vol. 1, Issue 6