메뉴 건너뛰기




Volumn 39, Issue 8, 2014, Pages 3780-3789

High-capacity hydrogen storage in Li-decorated (AlN)n (n = 12, 24, 36) nanocages

Author keywords

(AlN)n nanocages; Density functional theory; Hydrogen storage; Li decoration

Indexed keywords


EID: 84894077695     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2013.12.138     Document Type: Article
Times cited : (43)

References (66)
  • 1
    • 84894082507 scopus 로고    scopus 로고
    • http://www.eere.energy.gov/hydrogenandfuelcells/mypp/.
  • 2
    • 49149124323 scopus 로고    scopus 로고
    • Advances in the application of nanotechnology in enabling a 'hydrogen economy'
    • U. Sahaym, and M.G. Norton Advances in the application of nanotechnology in enabling a 'hydrogen economy' J Mater Sci 43 2008 5395 5429
    • (2008) J Mater Sci , vol.43 , pp. 5395-5429
    • Sahaym, U.1    Norton, M.G.2
  • 3
    • 57649238151 scopus 로고    scopus 로고
    • Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials
    • S.A. Shevlin, and Z.X. Guo Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials Chem Soc Rev 38 2009 211 225
    • (2009) Chem Soc Rev , vol.38 , pp. 211-225
    • Shevlin, S.A.1    Guo, Z.X.2
  • 4
    • 34948880296 scopus 로고    scopus 로고
    • Charged fullerenes as high-capacity hydrogen storage media
    • M. Yoon, S.Y. Yang, E. Wang, and Z.Y. Zhang Charged fullerenes as high-capacity hydrogen storage media Nano Lett 7 2007 2578 2583
    • (2007) Nano Lett , vol.7 , pp. 2578-2583
    • Yoon, M.1    Yang, S.Y.2    Wang, E.3    Zhang, Z.Y.4
  • 5
    • 66549126137 scopus 로고    scopus 로고
    • Ca-coated boron fullerenes and nanotubes as superior hydrogen storage materials
    • M. Li, Y.F. Li, Z. Zhou, P. Shen, and Z.F. Chen Ca-coated boron fullerenes and nanotubes as superior hydrogen storage materials Nano Lett 9 2009 1944 1948
    • (2009) Nano Lett , vol.9 , pp. 1944-1948
    • Li, M.1    Li, Y.F.2    Zhou, Z.3    Shen, P.4    Chen, Z.F.5
  • 6
    • 58149340130 scopus 로고    scopus 로고
    • Hydrogen adsorption on lithium-functionalized calixarenes: A computational study
    • N.S. Venkataramanan, R. Sahara, H. Mizuseki, and Y. Kawazoe Hydrogen adsorption on lithium-functionalized calixarenes: a computational study J Phys Chem C 112 2008 19676 19679
    • (2008) J Phys Chem C , vol.112 , pp. 19676-19679
    • Venkataramanan, N.S.1    Sahara, R.2    Mizuseki, H.3    Kawazoe, Y.4
  • 8
    • 22444447234 scopus 로고    scopus 로고
    • Hydrogen adsorption in different carbon nanostructures
    • B. Panella, M. Hirscher, and S. Roth Hydrogen adsorption in different carbon nanostructures Carbon 43 2005 2209 2214
    • (2005) Carbon , vol.43 , pp. 2209-2214
    • Panella, B.1    Hirscher, M.2    Roth, S.3
  • 9
    • 33846370857 scopus 로고    scopus 로고
    • Intrinsic linear scaling of hydrogen storage capacity of carbon nanotubes with the specific surface area
    • R. Zacharia, K.Y. Kim, S.W. Hwang, and K.S. Nahm Intrinsic linear scaling of hydrogen storage capacity of carbon nanotubes with the specific surface area Catal Today 120 2007 426 431
    • (2007) Catal Today , vol.120 , pp. 426-431
    • Zacharia, R.1    Kim, K.Y.2    Hwang, S.W.3    Nahm, K.S.4
  • 11
    • 70449530749 scopus 로고    scopus 로고
    • Hydrogen storage in carbon nanotubes revisited
    • C. Liu, Y. Chen, C.Z. Wu, S.T. Xu, and H.M. Cheng Hydrogen storage in carbon nanotubes revisited Carbon 48 2010 452 455
    • (2010) Carbon , vol.48 , pp. 452-455
    • Liu, C.1    Chen, Y.2    Wu, C.Z.3    Xu, S.T.4    Cheng, H.M.5
  • 14
    • 20444497886 scopus 로고    scopus 로고
    • 2 molecules in fullerenes
    • 2 molecules in fullerenes Chem Phys Lett 410 2005 39 41
    • (2005) Chem Phys Lett , vol.410 , pp. 39-41
    • Dodziuk, H.1
  • 18
    • 0000579166 scopus 로고    scopus 로고
    • Density functional study of adsorption of molecular hydrogen on graphene layers
    • J.S. Arellano, L.M. Molina, A. Rubio, and J.A. Alonso Density functional study of adsorption of molecular hydrogen on graphene layers J Chem Phys 112 2000 8114 8119
    • (2000) J Chem Phys , vol.112 , pp. 8114-8119
    • Arellano, J.S.1    Molina, L.M.2    Rubio, A.3    Alonso, J.A.4
  • 19
    • 60649105004 scopus 로고    scopus 로고
    • Hydrogen adsorption behavior of graphene above critical temperature
    • L.P. Ma, Z.S. Wu, J. Li, E.D. Wu, W.C. Ren, and H.M. Cheng Hydrogen adsorption behavior of graphene above critical temperature Int J Hydrogen Energy 34 2009 2329 2332
    • (2009) Int J Hydrogen Energy , vol.34 , pp. 2329-2332
    • Ma, L.P.1    Wu, Z.S.2    Li, J.3    Wu, E.D.4    Ren, W.C.5    Cheng, H.M.6
  • 21
    • 84866092224 scopus 로고    scopus 로고
    • Effects of pressure, temperature, and geometric structure of pillared graphene on hydrogen storage capacity
    • C.D. Wu, T.H. Fang, and J.Y. Lo Effects of pressure, temperature, and geometric structure of pillared graphene on hydrogen storage capacity Int J Hydrogen Energy 37 2012 14211 14216
    • (2012) Int J Hydrogen Energy , vol.37 , pp. 14211-14216
    • Wu, C.D.1    Fang, T.H.2    Lo, J.Y.3
  • 22
    • 84857030952 scopus 로고    scopus 로고
    • Hydrogen adsorption on functionalized graphene
    • F.D. Lamari, and D. Levesque Hydrogen adsorption on functionalized graphene Carbon 49 2011 5196 5200
    • (2011) Carbon , vol.49 , pp. 5196-5200
    • Lamari, F.D.1    Levesque, D.2
  • 24
    • 8344285762 scopus 로고    scopus 로고
    • Hysteretic adsorption and desorption of hydrogen by nanoporous metal-organic frameworks
    • X.B. Zhao, B. Xiao, A.J. Fietcher, K.M. Thomas, D. Bradshaw, and J. Rosseinsky Hysteretic adsorption and desorption of hydrogen by nanoporous metal-organic frameworks Science 306 2004 1012 1015
    • (2004) Science , vol.306 , pp. 1012-1015
    • Zhao, X.B.1    Xiao, B.2    Fietcher, A.J.3    Thomas, K.M.4    Bradshaw, D.5    Rosseinsky, J.6
  • 26
    • 84857658962 scopus 로고    scopus 로고
    • Density functional study of hydrogen spillover on direct Pd-doped metal-organic frameworks IRMOF-1
    • T.Y. Wang, Q.J. Zhang, B.H. Li, H. Chen, and L. Chen Density functional study of hydrogen spillover on direct Pd-doped metal-organic frameworks IRMOF-1 Int J Hydrogen Energy 37 2012 5081 5089
    • (2012) Int J Hydrogen Energy , vol.37 , pp. 5081-5089
    • Wang, T.Y.1    Zhang, Q.J.2    Li, B.H.3    Chen, H.4    Chen, L.5
  • 30
    • 31944433302 scopus 로고    scopus 로고
    • Ni-dispersed fullerenes: Hydrogen storage and desorption properties
    • W.H. Shin, S.H. Yang, W.A. Goddard, and J.K. Kang Ni-dispersed fullerenes: hydrogen storage and desorption properties Appl Phys Lett 88 2006 053111 053113
    • (2006) Appl Phys Lett , vol.88 , pp. 053111-053113
    • Shin, W.H.1    Yang, S.H.2    Goddard, W.A.3    Kang, J.K.4
  • 31
    • 27144481965 scopus 로고    scopus 로고
    • Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium
    • T. Yidirim, and S. Ciraci Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium Phys Rev Lett 94 2005 175501 175504
    • (2005) Phys Rev Lett , vol.94 , pp. 175501-175504
    • Yidirim, T.1    Ciraci, S.2
  • 33
    • 0002511235 scopus 로고    scopus 로고
    • Metal-dihydrogen and σ-bond coordination: The consummate extension of the Dewar-Chatt-Duncanson model for metal-olefin π bonding
    • G.J. Kubas Metal-dihydrogen and σ-bond coordination: the consummate extension of the Dewar-Chatt-Duncanson model for metal-olefin π bonding J Org Chem 635 2001 37 68
    • (2001) J Org Chem , vol.635 , pp. 37-68
    • Kubas, G.J.1
  • 34
    • 84980451975 scopus 로고    scopus 로고
    • Dihydrogen complexes as prototypes for the coordination chemistry of saturated molecules
    • G.J. Kubas Dihydrogen complexes as prototypes for the coordination chemistry of saturated molecules P Natl Acad Sci U S A 104 2007 6901 6907
    • (2007) P Natl Acad Sci U S A , vol.104 , pp. 6901-6907
    • Kubas, G.J.1
  • 35
    • 65449159458 scopus 로고    scopus 로고
    • First-principles study of hydrogen storage over Ni and Rh doped BN sheets
    • N.S. Venkataramanan, M. Khazaei, R. Sahara, H. Mizuseki, and Y. Kawazoe First-principles study of hydrogen storage over Ni and Rh doped BN sheets Chem Phys 359 2009 173 178
    • (2009) Chem Phys , vol.359 , pp. 173-178
    • Venkataramanan, N.S.1    Khazaei, M.2    Sahara, R.3    Mizuseki, H.4    Kawazoe, Y.5
  • 37
    • 65249184989 scopus 로고    scopus 로고
    • Theoretical study of hydrogen storage in Ca-coated fullerens
    • Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe Theoretical study of hydrogen storage in Ca-coated fullerens J Chem Theory Comput 5 2009 374 379
    • (2009) J Chem Theory Comput , vol.5 , pp. 374-379
    • Wang, Q.1    Sun, Q.2    Jena, P.3    Kawazoe, Y.4
  • 38
    • 77949426492 scopus 로고    scopus 로고
    • Calcium-decorated graphene-based nanostructures for hydrogen storage
    • H. Lee, J. Ihm, M.L. Cohen, and S.G. Louie Calcium-decorated graphene-based nanostructures for hydrogen storage Nano Lett 10 2010 793 798
    • (2010) Nano Lett , vol.10 , pp. 793-798
    • Lee, H.1    Ihm, J.2    Cohen, M.L.3    Louie, S.G.4
  • 39
    • 70350588675 scopus 로고    scopus 로고
    • Calcium-decorated carbon nanotubes for high-capacity hydrogen storage: First-principles calculations
    • H. Lee, J. Ihm, M.L. Cohen, and S.G. Louie Calcium-decorated carbon nanotubes for high-capacity hydrogen storage: first-principles calculations Phys Rev B 80 2009 115412
    • (2009) Phys Rev B , vol.80 , pp. 115412
    • Lee, H.1    Ihm, J.2    Cohen, M.L.3    Louie, S.G.4
  • 40
    • 70450205581 scopus 로고    scopus 로고
    • Inaccuracy of density functional theory calculations for dihydrogen binding energetics onto Ca cation centers
    • J. Cha, S. Lim, C.H. Choi, M.H. Cha, and N. Park Inaccuracy of density functional theory calculations for dihydrogen binding energetics onto Ca cation centers Phys Rev Lett 103 2009 216102
    • (2009) Phys Rev Lett , vol.103 , pp. 216102
    • Cha, J.1    Lim, S.2    Choi, C.H.3    Cha, M.H.4    Park, N.5
  • 41
    • 42749106289 scopus 로고    scopus 로고
    • Hydrogen adsorption on boron nitride nanotubes: A path to room-temperature hydrogen storage
    • H.S. Jhi, and Y.K. Kwon Hydrogen adsorption on boron nitride nanotubes: a path to room-temperature hydrogen storage Phys Rev B 69 2004 24507 24510
    • (2004) Phys Rev B , vol.69 , pp. 24507-24510
    • Jhi, H.S.1    Kwon, Y.K.2
  • 42
    • 84555174859 scopus 로고    scopus 로고
    • Theoretical investigation on the alkali-metal doped BN fullerene as a material for hydrogen storage
    • N.S. Venkataramanan, R.V. Belosludov, R. Note, R. Sahara, H. Mizuski, and Y. Kawazoe Theoretical investigation on the alkali-metal doped BN fullerene as a material for hydrogen storage Chem Phys 377 2010 54 59
    • (2010) Chem Phys , vol.377 , pp. 54-59
    • Venkataramanan, N.S.1    Belosludov, R.V.2    Note, R.3    Sahara, R.4    Mizuski, H.5    Kawazoe, Y.6
  • 43
    • 13644265609 scopus 로고    scopus 로고
    • Vapor-solid growth and characterization of aluminum nitride nanocones
    • C. Liu, Z. Hu, Q. Wu, X.Z. Wang, Y. Chen, and H. Sang et al. Vapor-solid growth and characterization of aluminum nitride nanocones J Am Chem Soc 127 2005 1318 1322
    • (2005) J Am Chem Soc , vol.127 , pp. 1318-1322
    • Liu, C.1    Hu, Z.2    Wu, Q.3    Wang, X.Z.4    Chen, Y.5    Sang, H.6
  • 44
    • 65249154753 scopus 로고    scopus 로고
    • Direct synthesis, growth mechanism, and optical properties of 3D AlN nanostructures with urchin shapes
    • W.W. Lei, D. Liu, J. Zhang, P.W. Zhu, Q.L. Cui, and G.T. Zou Direct synthesis, growth mechanism, and optical properties of 3D AlN nanostructures with urchin shapes Cryst Growth Des 9 2009 1489 1493
    • (2009) Cryst Growth des , vol.9 , pp. 1489-1493
    • Lei, W.W.1    Liu, D.2    Zhang, J.3    Zhu, P.W.4    Cui, Q.L.5    Zou, G.T.6
  • 45
    • 43549110476 scopus 로고    scopus 로고
    • Synthesis and characterization of straight and stacked-sheet AlN nanowires with high purity
    • M. Lei, H. Yang, P.G. Li, and W.H. Tang Synthesis and characterization of straight and stacked-sheet AlN nanowires with high purity J Alloy Compd 459 2008 338 342
    • (2008) J Alloy Compd , vol.459 , pp. 338-342
    • Lei, M.1    Yang, H.2    Li, P.G.3    Tang, W.H.4
  • 46
    • 0042170159 scopus 로고    scopus 로고
    • Synthesis of high thermal conductivity nano-scale aluminum nitride by a new carbothermal reduction method from combustion precursor
    • J.C. Kuang, C.R. Zhang, X.G. Zhou, and S.Q. Wang Synthesis of high thermal conductivity nano-scale aluminum nitride by a new carbothermal reduction method from combustion precursor J Cryst Growth 256 2003 288 291
    • (2003) J Cryst Growth , vol.256 , pp. 288-291
    • Kuang, J.C.1    Zhang, C.R.2    Zhou, X.G.3    Wang, S.Q.4
  • 47
    • 0041931080 scopus 로고    scopus 로고
    • Synthesis and characterization of faceted hexagonal aluminum nitride nanotubes
    • Q. Wu, Z. Hu, X.Z. Wang, Y.N. Liu, X. Chen, and H. Xu et al. Synthesis and characterization of faceted hexagonal aluminum nitride nanotubes J Am Chem Soc 125 2003 10176 10177
    • (2003) J Am Chem Soc , vol.125 , pp. 10176-10177
    • Wu, Q.1    Hu, Z.2    Wang, X.Z.3    Liu, Y.N.4    Chen, X.5    Xu, H.6
  • 48
    • 56649092802 scopus 로고    scopus 로고
    • Ab initio study of the hydrogen chemisorption of single-walled aluminum nitride nanotubes
    • S.H. Lim, and J.Y. Lin Ab initio study of the hydrogen chemisorption of single-walled aluminum nitride nanotubes Chem Phys Lett 466 2008 197 204
    • (2008) Chem Phys Lett , vol.466 , pp. 197-204
    • Lim, S.H.1    Lin, J.Y.2
  • 49
    • 67649188222 scopus 로고    scopus 로고
    • Computational studies on hydrogen storage in aluminum nitride nanowires/tubes
    • Y.F. Li, Z. Zhou, P.W. Shen, S.B. Zhang, and Z.F. Chen Computational studies on hydrogen storage in aluminum nitride nanowires/tubes Nanotechnology 20 2009 215701
    • (2009) Nanotechnology , vol.20 , pp. 215701
    • Li, Y.F.1    Zhou, Z.2    Shen, P.W.3    Zhang, S.B.4    Chen, Z.F.5
  • 50
    • 65249170837 scopus 로고    scopus 로고
    • Potential of AlN nanostructures as hydrogen storage materials
    • Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe Potential of AlN nanostructures as hydrogen storage materials ACS Nano 3 2009 621 626
    • (2009) ACS Nano , vol.3 , pp. 621-626
    • Wang, Q.1    Sun, Q.2    Jena, P.3    Kawazoe, Y.4
  • 52
    • 33646344488 scopus 로고    scopus 로고
    • Metastable structures and recombination pathways for atomic hydrogen on the graphite (0001) surface
    • L. Hornekȩr, Ž. Šljivančanin, W. Xu, R. Otero, E. Rauls, and I. Stensgard et al. Metastable structures and recombination pathways for atomic hydrogen on the graphite (0001) surface Phys Rev Lett 96 2006 156104 156107
    • (2006) Phys Rev Lett , vol.96 , pp. 156104-156107
    • Hornekȩr, L.1    Šljivančanin, Z.2    Xu, W.3    Otero, R.4    Rauls, E.5    Stensgard, I.6
  • 53
    • 0000582695 scopus 로고
    • Kohn-Sham density-functional theory within a finite basis set
    • J.A. Pople, P.M.W. Gill, and B.G. Johnson Kohn-Sham density-functional theory within a finite basis set Chem Phys Lett 199 1992 557 560
    • (1992) Chem Phys Lett , vol.199 , pp. 557-560
    • Pople, J.A.1    Gill, P.M.W.2    Johnson, B.G.3
  • 54
    • 11944256577 scopus 로고
    • Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
    • M.C. Payne, M.P. Teter, and D.C. Allan Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Rev Mod Phys 64 1992 1045 1097
    • (1992) Rev Mod Phys , vol.64 , pp. 1045-1097
    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3
  • 55
    • 0028763270 scopus 로고
    • Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
    • G. Kresse, and J. Hafner Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements J Phys-Condens Mat 6 1994 8245
    • (1994) J Phys-Condens Mat , vol.6 , pp. 8245
    • Kresse, G.1    Hafner, J.2
  • 56
    • 23244460838 scopus 로고
    • Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
    • J.P. Perdew, J.A. Chevary, S.H. Voske, K. Jackson, M.R. Pederson, and D.H. Singh et al. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys Rev B 46 1992 6671 6687
    • (1992) Phys Rev B , vol.46 , pp. 6671-6687
    • Perdew, J.P.1    Chevary, J.A.2    Voske, S.H.3    Jackson, K.4    Pederson, M.R.5    Singh, D.H.6
  • 57
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys Rev B 54 1996 11169 11186
    • (1996) Phys Rev B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 58
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • W. Kohn, and L.J. Sham Self-consistent equations including exchange and correlation effects Phys Rev A 140 1965 1133 1138
    • (1965) Phys Rev A , vol.140 , pp. 1133-1138
    • Kohn, W.1    Sham, L.J.2
  • 59
    • 84957235247 scopus 로고
    • Density functional theory
    • Schlüter Michael, and Lu Jeu Sham Density functional theory Phys Today 35 1982 36
    • (1982) Phys Today , vol.35 , pp. 36
    • Michael, S.1    Sham, L.J.2
  • 60
    • 25744460922 scopus 로고
    • Projector augmented-wave method
    • P.E. Blöchl Projector augmented-wave method Phys Rev B 50 1994 17953 17979
    • (1994) Phys Rev B , vol.50 , pp. 17953-17979
    • Blöchl, P.E.1
  • 61
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • K. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys Rev B 59 1999 1758 1775
    • (1999) Phys Rev B , vol.59 , pp. 1758-1775
    • Kresse, K.1    Joubert, D.2
  • 63
    • 23744515164 scopus 로고    scopus 로고
    • Geometrical structures and electronic properties of AlN fullerenes: A comparative theoretical study of AlN fullerenes with BN and C fullerenes
    • D.J. Zhang, and R.Q. Zhang Geometrical structures and electronic properties of AlN fullerenes: a comparative theoretical study of AlN fullerenes with BN and C fullerenes J Mater Chem 15 2005 3034 3038
    • (2005) J Mater Chem , vol.15 , pp. 3034-3038
    • Zhang, D.J.1    Zhang, R.Q.2
  • 66
    • 84956229486 scopus 로고
    • Hydrogen uptake by an alkali metal ion
    • B.K. Rao, and P. Jena Hydrogen uptake by an alkali metal ion Europhys Lett 20 1992 307
    • (1992) Europhys Lett , vol.20 , pp. 307
    • Rao, B.K.1    Jena, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.