메뉴 건너뛰기




Volumn 118, Issue 2, 2014, Pages 839-844

Effect of hydrogen molecule dissociation on hydrogen storage capacity of graphene with metal atom decorated

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANO-MATERIALS; EFFECT OF HYDROGEN; FIRST-PRINCIPLES CALCULATION; HYDROGEN ADSORPTION; HYDROGEN DISSOCIATION; HYDROGEN STORAGE BEHAVIORS; HYDROGEN STORAGE CAPACITIES; SURFACE DECORATION;

EID: 84892687184     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp409594r     Document Type: Article
Times cited : (28)

References (37)
  • 1
    • 77949437250 scopus 로고    scopus 로고
    • Are carbon nanotubes viable materials for the electrochemical storage of hydrogen
    • Martin, J. B.; Kinloch, I. A.; Dryfe, R. A. W. Are carbon nanotubes viable materials for the electrochemical storage of hydrogen J. Phys. Chem. C 2010, 112, 4693-4703
    • (2010) J. Phys. Chem. C , vol.112 , pp. 4693-4703
    • Martin, J.B.1    Kinloch, I.A.2    Dryfe, R.A.W.3
  • 2
    • 44249121721 scopus 로고    scopus 로고
    • Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage
    • Yoon, M.; Yang, S. Y.; Hicke, C.; Wang, E.; Geohegan, D.; Zhang, Z. Y. Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage Phys. Rev. Lett. 2008, 100, 206806-4
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 206806-206814
    • Yoon, M.1    Yang, S.Y.2    Hicke, C.3    Wang, E.4    Geohegan, D.5    Zhang, Z.Y.6
  • 3
    • 60649105004 scopus 로고    scopus 로고
    • Hydrogen adsorption behavior of graphene above critical temperature
    • Ma, L. P.; Wu, Z. S.; Li, J.; Wu, E. D.; Ren, W C.; Cheng, H M. Hydrogen adsorption behavior of graphene above critical temperature Int. J. Hydrogen Energy 2009, 34, 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
  • 4
    • 22444447234 scopus 로고    scopus 로고
    • Hydrogen adsorption in different carbon nanostructures
    • Panella, B.; Hirscher, M.; Roth, S. Hydrogen adsorption in different carbon nanostructures Carbon 2005, 43, 2209-2214
    • (2005) Carbon , vol.43 , pp. 2209-2214
    • Panella, B.1    Hirscher, M.2    Roth, S.3
  • 8
    • 84874863591 scopus 로고    scopus 로고
    • Hydrogen adsorption of Mg-doped graphene oxide: A first-principles study
    • Chen, C.; Zhang, J.; Zhang, B.; Duan, H. M. Hydrogen adsorption of Mg-doped graphene oxide: a first-principles study J. Phys. Chem. C 2013, 117, 4337-4344
    • (2013) J. Phys. Chem. C , vol.117 , pp. 4337-4344
    • Chen, C.1    Zhang, J.2    Zhang, B.3    Duan, H.M.4
  • 13
    • 79551682089 scopus 로고    scopus 로고
    • A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage
    • Beheshti, E.; Nojeh, A.; Servati, P. A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage Carbon 2011, 49, 1561-1567
    • (2011) Carbon , vol.49 , pp. 1561-1567
    • Beheshti, E.1    Nojeh, A.2    Servati, P.3
  • 14
    • 0040668413 scopus 로고
    • Molecular hydrogen complexes: Coordination of a σ bond to transition metals
    • Kubas, G. J. Molecular hydrogen complexes: coordination of a σ bond to transition metals Acc. Chem. Res. 1988, 21, 120-128
    • (1988) Acc. Chem. Res. , vol.21 , pp. 120-128
    • Kubas, G.J.1
  • 15
    • 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
    • Kubas, G. J. Metal-dihydrogen and σ-bond coordination: the consummate extension of the Dewar-Chatt-Duncanson model for metal-olefin π bonding J. Organomet. Chem. 2001, 635, 37-68
    • (2001) J. Organomet. Chem. , vol.635 , pp. 37-68
    • Kubas, G.J.1
  • 16
    • 27144481965 scopus 로고    scopus 로고
    • Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium
    • Yildirim, T.; Ciraci, S. Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium Phys. Rev. Lett. 2005, 94, 175501-4
    • (2005) Phys. Rev. Lett. , vol.94 , pp. 175501-175504
    • Yildirim, T.1    Ciraci, S.2
  • 17
    • 78149418859 scopus 로고    scopus 로고
    • Titanium-decorated graphene for high-capacity hydrogen storage studied by density functional simulations
    • Liu, Y. L.; Ren, L.; He, Y.; Cheng, H. P. Titanium-decorated graphene for high-capacity hydrogen storage studied by density functional simulations J. Phys.: Condens. Matter 2010, 22, 445301-5
    • (2010) J. Phys.: Condens. Matter , vol.22 , pp. 445301-445305
    • Liu, Y.L.1    Ren, L.2    He, Y.3    Cheng, H.P.4
  • 18
    • 84861396372 scopus 로고    scopus 로고
    • Effect of nitrogen doping on hydrogen storage capacity of palladium decorated graphene
    • Parambhath, V. B.; Nagar, R.; Ramaprabhu, S. Effect of nitrogen doping on hydrogen storage capacity of palladium decorated graphene Langmuir 2012, 28, 7826-7833
    • (2012) Langmuir , vol.28 , pp. 7826-7833
    • Parambhath, V.B.1    Nagar, R.2    Ramaprabhu, S.3
  • 19
    • 77950297719 scopus 로고    scopus 로고
    • Hydrogen adsorption on Li metal in boron-substituted graphene: An ab initio approach
    • Park, H. L.; Yi, S. C.; Chung, Y. C. Hydrogen adsorption on Li metal in boron-substituted graphene: an ab initio approach Int. J. Hydrogen Energy 2010, 35, 3583-3587
    • (2010) Int. J. Hydrogen Energy , vol.35 , pp. 3583-3587
    • Park, H.L.1    Yi, S.C.2    Chung, Y.C.3
  • 20
    • 84872241407 scopus 로고    scopus 로고
    • Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles
    • Fair, K. M.; Cui, X. Y.; Li, L.; Shich, C. C.; Zheng, R. K.; Liu, Z. W.; Delley, B.; Ford, M. J.; Ringer, S. P.; Stampfl, C. Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles Phys. Rev. B 2013, 87, 014102-7
    • (2013) Phys. Rev. B , vol.87 , pp. 014102-014107
    • Fair, K.M.1    Cui, X.Y.2    Li, L.3    Shich, C.C.4    Zheng, R.K.5    Liu, Z.W.6    Delley, B.7    Ford, M.J.8    Ringer, S.P.9    Stampfl, C.10
  • 21
    • 84873739983 scopus 로고    scopus 로고
    • Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first principles study
    • Sen, D.; Thapa, R.; Chattopadhyay, K. K. Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first principles study Int. J. Hydrogen Energy 2013, 38, 3041-3049
    • (2013) Int. J. Hydrogen Energy , vol.38 , pp. 3041-3049
    • Sen, D.1    Thapa, R.2    Chattopadhyay, K.K.3
  • 22
    • 61649127550 scopus 로고    scopus 로고
    • Enhanced hydrogen storage on Li-dispersed carbon nanotubes
    • Liu, W.; Zhao, Y. H.; Li, Y.; Jiang, Q.; Lavernia, E. J. Enhanced hydrogen storage on Li-dispersed carbon nanotubes J. Phys. Chem. C 2009, 113, 2028-2033
    • (2009) J. Phys. Chem. C , vol.113 , pp. 2028-2033
    • Liu, W.1    Zhao, Y.H.2    Li, Y.3    Jiang, Q.4    Lavernia, E.J.5
  • 23
    • 84904785212 scopus 로고    scopus 로고
    • First-principles study of high-capacity hydrogen storage on graphene with Li atoms
    • Zhou, W. W.; Zhou, J. J.; Shen, J. Q.; Ouyang, C. Y.; Shi, S. Q. First-principles study of high-capacity hydrogen storage on graphene with Li atoms J. Phys. Chem. Solids 2012, 73, 245-251
    • (2012) J. Phys. Chem. Solids , vol.73 , pp. 245-251
    • Zhou, W.W.1    Zhou, J.J.2    Shen, J.Q.3    Ouyang, C.Y.4    Shi, S.Q.5
  • 24
    • 77950323986 scopus 로고    scopus 로고
    • Boron-tuned bonding mechanism of Li-graphene complex for reversible hydrogen storage
    • Liu, C. S.; Zeng, Z. Boron-tuned bonding mechanism of Li-graphene complex for reversible hydrogen storage Appl. Phys. Lett. 2010, 96, 123101-3
    • (2010) Appl. Phys. Lett. , vol.96 , pp. 123101-123103
    • Liu, C.S.1    Zeng, Z.2
  • 26
    • 77955746940 scopus 로고    scopus 로고
    • High-capacity hydrogen storage in Al-adsorbed graphene
    • Ao, Z. M.; Peeters, F. M. High-capacity hydrogen storage in Al-adsorbed graphene Phys. Rev. B 2010, 81, 205406
    • (2010) Phys. Rev. B , vol.81 , pp. 205406
    • Ao, Z.M.1    Peeters, F.M.2
  • 27
    • 84855885290 scopus 로고    scopus 로고
    • Hydrogen storage in Al and Ti dispersed on graphene with boron substitution: First-principles calculations
    • Park, H. L.; Chung, Y. C. Hydrogen storage in Al and Ti dispersed on graphene with boron substitution: First-principles calculations Comput. Mater. Sci. 2010, 49, S297-S301
    • (2010) Comput. Mater. Sci. , vol.49
    • Park, H.L.1    Chung, Y.C.2
  • 28
    • 84859341247 scopus 로고    scopus 로고
    • 2 storage capacity of graphene at nanoribbon borders but not at central sites: A study using nonlocal van der Waals density functionals
    • 2 storage capacity of graphene at nanoribbon borders but not at central sites: A study using nonlocal van der Waals density functionals Phys. Rev. B 2012, 85, 125435
    • (2012) Phys. Rev. B , vol.85 , pp. 125435
    • Carrete, J.1    Longo, R.C.2    Gallego, L.J.3    Vega, A.4    Balbas, L.C.5
  • 30
    • 29644447351 scopus 로고    scopus 로고
    • Adsorption and dissociation of hydrogen molecules on bare and functionalized carbon nanotubes
    • Dag, S.; Ozturk, Y.; Ciraci, S.; Yildirim, T. Adsorption and dissociation of hydrogen molecules on bare and functionalized carbon nanotubes Phys. Rev. B 2005, 72, 155404
    • (2005) Phys. Rev. B , vol.72 , pp. 155404
    • Dag, S.1    Ozturk, Y.2    Ciraci, S.3    Yildirim, T.4
  • 31
    • 79961236013 scopus 로고    scopus 로고
    • Investigation of spillover mechanism in palladium decorated hydrogen exfoliated functionalized graphene
    • Parambhath, V. B.; Nagar, R.; Sethupathi, K.; Ramaprabhu, S. Investigation of spillover mechanism in palladium decorated hydrogen exfoliated functionalized graphene J. Phys. Chem. C 2011, 115, 15679-85
    • (2011) J. Phys. Chem. C , vol.115 , pp. 15679-15685
    • Parambhath, V.B.1    Nagar, R.2    Sethupathi, K.3    Ramaprabhu, S.4
  • 32
    • 78649375959 scopus 로고    scopus 로고
    • Hydrogen storage on carbon-based adsorbents and storage at ambient temperature by hydrogen spillover
    • Wang, L. F.; Yang, R. T. Hydrogen storage on carbon-based adsorbents and storage at ambient temperature by hydrogen spillover Catal. Rev.: Sci. Eng. 2010, 52, 411-461
    • (2010) Catal. Rev.: Sci. Eng. , vol.52 , pp. 411-461
    • Wang, L.F.1    Yang, R.T.2
  • 33
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 1999, 59, 1758-1775
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 34
    • 0003692531 scopus 로고    scopus 로고
    • Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions
    • Berne, B. J. Ciccotti, G. Coker, D. F. World Scientific: River Edge, NJ.
    • Jonsson, H.; Mills, G.; Jacobsen, K. W. Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J.; Ciccotti, G.; Coker, D. F., Eds.; World Scientific: River Edge, NJ, 1998.
    • (1998) Classical and Quantum Dynamics in Condensed Phase Simulations
    • Jonsson, H.1    Mills, G.2    Jacobsen, K.W.3
  • 35
    • 45749127809 scopus 로고    scopus 로고
    • First-principles study of metal adatom adsorption on graphene
    • Chan, K. T.; Neaton, J. B.; Cohen, M. L. First-principles study of metal adatom adsorption on graphene Phys. Rev. B 2008, 77, 235430
    • (2008) Phys. Rev. B , vol.77 , pp. 235430
    • Chan, K.T.1    Neaton, J.B.2    Cohen, M.L.3
  • 36
    • 0037200820 scopus 로고    scopus 로고
    • Ab initio calculations of the cohesive energy and the bulk modulus of aluminium
    • Gaudoin, R.; Foulkes, W. M. C.; Rajagopal, G. Ab initio calculations of the cohesive energy and the bulk modulus of aluminium J. Phys.: Condens. Matter 2002, 14, 8791
    • (2002) J. Phys.: Condens. Matter , vol.14 , pp. 8791
    • Gaudoin, R.1    Foulkes, W.M.C.2    Rajagopal, G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.