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Volumn 39, Issue 12, 2014, Pages 6558-6566

Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters

Author keywords

Hydrogen adsorption; Hydrogen spillover; Nitrogen graphene; Palladium clusters

Indexed keywords

BINDING ENERGY; DOPING (ADDITIVES); GAS ADSORPTION; GRAPHENE; HYDROGEN; NITROGEN; PALLADIUM;

EID: 84897441586     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2014.02.062     Document Type: Article
Times cited : (78)

References (46)
  • 1
    • 0037525694 scopus 로고    scopus 로고
    • Effective pathway for hydrogen atom adsorption on graphene
    • Y. Miura, H. Kasai, W.A. Diño, and T. Sugimoto Effective pathway for hydrogen atom adsorption on graphene J Phys Soc Jpn 72 2003 995 997
    • (2003) J Phys Soc Jpn , vol.72 , pp. 995-997
    • Miura, Y.1    Kasai, H.2    Diño, W.A.3    Sugimoto, T.4
  • 2
    • 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
  • 3
    • 0037013392 scopus 로고    scopus 로고
    • Ab initio investigation of physisorption of molecular hydrogen on planar and curved graphenes
    • Y. Okamoto, and Y. Miyamoto Ab initio investigation of physisorption of molecular hydrogen on planar and curved graphenes J Phys Chem B 105 2001 3470 3474
    • (2001) J Phys Chem B , vol.105 , pp. 3470-3474
    • Okamoto, Y.1    Miyamoto, Y.2
  • 5
    • 71649113051 scopus 로고    scopus 로고
    • Synthesis of graphene-like nanosheets and their hydrogen adsorption capacity
    • G. Srinivas, Y. Zhu, R. Piner, N. Skipper, M. Ellerby, and R. Ruoff Synthesis of graphene-like nanosheets and their hydrogen adsorption capacity Carbon 48 2010 630 635
    • (2010) Carbon , vol.48 , pp. 630-635
    • Srinivas, G.1    Zhu, Y.2    Piner, R.3    Skipper, N.4    Ellerby, M.5    Ruoff, R.6
  • 6
  • 7
    • 77954869049 scopus 로고    scopus 로고
    • Hydrogen on graphene under stress: Molecular dissociation and gap opening
    • H. McKay, D.J. Wales, S.J. Jenkins, J.A. Verges, and P.L. de Andres Hydrogen on graphene under stress: molecular dissociation and gap opening Phys Rev B 81 2010 075425 075426
    • (2010) Phys Rev B , vol.81 , pp. 075425-075426
    • McKay, H.1    Wales, D.J.2    Jenkins, S.J.3    Verges, J.A.4    De Andres, P.L.5
  • 8
    • 59149091893 scopus 로고    scopus 로고
    • Control of graphene's properties by reversible hydrogenation: Evidence for graphane
    • D.C. Elias, R.R. Nair, T.M.G. Mohiuddin, S.V. Morozov, P. Blake, and M.P. Halsall et al. Control of graphene's properties by reversible hydrogenation: evidence for graphane Science 323 2009 610 613
    • (2009) Science , vol.323 , pp. 610-613
    • Elias, D.C.1    Nair, R.R.2    Mohiuddin, T.M.G.3    Morozov, S.V.4    Blake, P.5    Halsall, M.P.6
  • 9
    • 51749099351 scopus 로고    scopus 로고
    • Self-passivating edge reconstructions of graphene
    • P. Koskinen, S. Malola, and H. Häkkinen Self-passivating edge reconstructions of graphene Phys Rev Lett 101 2008 115502 115504
    • (2008) Phys Rev Lett , vol.101 , pp. 115502-115504
    • Koskinen, P.1    Malola, S.2    Häkkinen, H.3
  • 12
    • 0043202720 scopus 로고    scopus 로고
    • Theoretical evaluation of hydrogen storage capacity in pure carbon nanostructures
    • J. Li, T. Furuta, H. Goto, T. Ohashi, Y. Fujiwara, and S. Yip Theoretical evaluation of hydrogen storage capacity in pure carbon nanostructures J Chem Phys 119 2003 2376 2385
    • (2003) J Chem Phys , vol.119 , pp. 2376-2385
    • Li, J.1    Furuta, T.2    Goto, H.3    Ohashi, T.4    Fujiwara, Y.5    Yip, S.6
  • 13
    • 67650072909 scopus 로고    scopus 로고
    • Lithium storage in carbon nanostructures
    • N.A. Kaskhedikar, and J. Maier Lithium storage in carbon nanostructures Adv Mater 21 2009 2664 2680
    • (2009) Adv Mater , vol.21 , pp. 2664-2680
    • Kaskhedikar, N.A.1    Maier, J.2
  • 14
    • 77956658110 scopus 로고    scopus 로고
    • Crossover in the adsorption properties of alkali metals on graphene
    • K.H. Jin, S.M. Choi, and S.H. Jhi Crossover in the adsorption properties of alkali metals on graphene Phys Rev B 82 2010 033414-4
    • (2010) Phys Rev B , vol.82 , pp. 033414-033424
    • Jin, K.H.1    Choi, S.M.2    Jhi, S.H.3
  • 16
    • 28344437564 scopus 로고    scopus 로고
    • Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping
    • I. Cabria, M.J. López, and J.A. Alonso Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping J Chem Phys 123 2005 204721 204729
    • (2005) J Chem Phys , vol.123 , pp. 204721-204729
    • Cabria, I.1    López, M.J.2    Alonso, J.A.3
  • 18
    • 84879986860 scopus 로고    scopus 로고
    • Molecular hydrogen uptake by zigzag graphene nanoribbons doped with early 3d transition-metal atoms
    • A. Lebon, J. Carrete, R.C. Longo, A. Vega, and L.J. Gallego Molecular hydrogen uptake by zigzag graphene nanoribbons doped with early 3d transition-metal atoms Int J Hydrogen Energy 38 2013 8872 8880
    • (2013) Int J Hydrogen Energy , vol.38 , pp. 8872-8880
    • Lebon, A.1    Carrete, J.2    Longo, R.C.3    Vega, A.4    Gallego, L.J.5
  • 19
    • 79961184772 scopus 로고    scopus 로고
    • Ab initio study of 3d, 4d, and 5d transition metal adatoms and dimers adsorbed on hydrogen-passivated zigzag graphene nanoribbons
    • R.C. Longo, J. Carrete, and L.J. Gallego Ab initio study of 3d, 4d, and 5d transition metal adatoms and dimers adsorbed on hydrogen-passivated zigzag graphene nanoribbons Phys Rev B 83 2011 235415 235419
    • (2011) Phys Rev B , vol.83 , pp. 235415-235419
    • Longo, R.C.1    Carrete, J.2    Gallego, L.J.3
  • 20
    • 79959967371 scopus 로고    scopus 로고
    • Single Pd atoms in activated carbon fibers and their contribution to hydrogen storage
    • C.I. Contescu, K. van Benthem, S. Li, C.S. Bonifacio, S.J. Pennycook, and P. Jena et al. Single Pd atoms in activated carbon fibers and their contribution to hydrogen storage Carbon 49 2011 4050 4058
    • (2011) Carbon , vol.49 , pp. 4050-4058
    • Contescu, C.I.1    Van Benthem, K.2    Li, S.3    Bonifacio, C.S.4    Pennycook, S.J.5    Jena, P.6
  • 21
    • 35448971836 scopus 로고    scopus 로고
    • Density functional theory study of a graphene sheet modified with titanium in contact with different adsorbates
    • M.I. Rojas, and E.P.M. Leiva Density functional theory study of a graphene sheet modified with titanium in contact with different adsorbates Phys Rev B 76 2007 155415 155418
    • (2007) Phys Rev B , vol.76 , pp. 155415-155418
    • Rojas, M.I.1    Leiva, E.P.M.2
  • 22
    • 80053580944 scopus 로고    scopus 로고
    • Is hydrogen storage possible in metal-doped graphite 2D systems in conditions found on earth?
    • A. Sigal, M.I. Rojas, and E.P.M. Leiva Is hydrogen storage possible in metal-doped graphite 2D systems in conditions found on earth? Phys Rev Lett 107 2011 158701 158704
    • (2011) Phys Rev Lett , vol.107 , pp. 158701-158704
    • Sigal, A.1    Rojas, M.I.2    Leiva, E.P.M.3
  • 23
    • 79961236013 scopus 로고    scopus 로고
    • Investigation of spillover mechanism in palladium decorated hydrogen exfoliated functionalized graphene
    • V.B. Parambhath, R. Nagar, K. Sethupathi, and S. Ramaprabhu Investigation of spillover mechanism in palladium decorated hydrogen exfoliated functionalized graphene J Phys Chem C 115 2011 15679 15685
    • (2011) J Phys Chem C , vol.115 , pp. 15679-15685
    • Parambhath, V.B.1    Nagar, R.2    Sethupathi, K.3    Ramaprabhu, S.4
  • 24
    • 50649087232 scopus 로고    scopus 로고
    • Hydrogen storage properties of carbons doped with ruthenium, platinum, and nickel nanoparticles
    • L. Wang, and R.T. Yang Hydrogen storage properties of carbons doped with ruthenium, platinum, and nickel nanoparticles J Phys Chem C 112 2008 12486 12494
    • (2008) J Phys Chem C , vol.112 , pp. 12486-12494
    • Wang, L.1    Yang, R.T.2
  • 25
    • 0006149533 scopus 로고
    • Spillover in heterogeneous catalysis
    • W.C. Conner, and J.L. Falconer Spillover in heterogeneous catalysis Chem Rev 95 1995 759 788
    • (1995) Chem Rev , vol.95 , pp. 759-788
    • Conner, W.C.1    Falconer, J.L.2
  • 26
    • 84867534682 scopus 로고    scopus 로고
    • Adsorption and dissociation of molecular hydrogen on palladium clusters supported on graphene
    • I. Cabria, M.J. López, S. Fraile, and J.A. Alonso Adsorption and dissociation of molecular hydrogen on palladium clusters supported on graphene J Phys Chem C 116 2012 21179 21189
    • (2012) J Phys Chem C , vol.116 , pp. 21179-21189
    • Cabria, I.1    López, M.J.2    Fraile, S.3    Alonso, J.A.4
  • 27
    • 77956156254 scopus 로고    scopus 로고
    • Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene
    • Z.M. Ao, and F.M. Peeters Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene J Phys Chem C 114 2010 14503 14509
    • (2010) J Phys Chem C , vol.114 , pp. 14503-14509
    • Ao, Z.M.1    Peeters, F.M.2
  • 28
    • 84861396372 scopus 로고    scopus 로고
    • Effect of nitrogen doping on hydrogen storage capacity of palladium decorated graphene
    • V.B. Parambhath, R. Nagar, and S. Ramaprabhu Effect of nitrogen doping on hydrogen storage capacity of palladium decorated graphene Langmuir 28 2012 7826 7833
    • (2012) Langmuir , vol.28 , pp. 7826-7833
    • Parambhath, V.B.1    Nagar, R.2    Ramaprabhu, S.3
  • 29
    • 84863725377 scopus 로고    scopus 로고
    • A simple method to synthesize continuous large area nitrogen-doped graphene
    • H. Gao, L. Song, W. Guo, L. Huang, D. Yang, and F. Wang et al. A simple method to synthesize continuous large area nitrogen-doped graphene Carbon 50 2012 4476 4482
    • (2012) Carbon , vol.50 , pp. 4476-4482
    • Gao, H.1    Song, L.2    Guo, W.3    Huang, L.4    Yang, D.5    Wang, F.6
  • 30
    • 84860736699 scopus 로고    scopus 로고
    • Review on recent progress in nitrogen-doped graphene: Synthesis, characterization, and its potential applications
    • H. Wang, T. Maiyalagan, and X. Wang Review on recent progress in nitrogen-doped graphene: synthesis, characterization, and its potential applications ACS Catal 2 2012 781 794
    • (2012) ACS Catal , vol.2 , pp. 781-794
    • Wang, H.1    Maiyalagan, T.2    Wang, X.3
  • 31
    • 77955977655 scopus 로고    scopus 로고
    • Nitrogen-doped graphene and its electrochemical applications
    • Y. Shao, S. Zhang, M.H. Engelhard, G. Li, G. Shao, and Y. Wang et al. Nitrogen-doped graphene and its electrochemical applications J Mater Chem 20 2010 7491 7496
    • (2010) J Mater Chem , vol.20 , pp. 7491-7496
    • Shao, Y.1    Zhang, S.2    Engelhard, M.H.3    Li, G.4    Shao, G.5    Wang, Y.6
  • 32
    • 79957521707 scopus 로고    scopus 로고
    • Pyridinic N doped graphene: Synthesis, electronic structure, and electrocatalytic property
    • Z. Luo, S. Lim, Z. Tian, J. Shang, L. Lai, and B. MacDonald Pyridinic N doped graphene: synthesis, electronic structure, and electrocatalytic property J Mater Chem 21 2011 8038 8044
    • (2011) J Mater Chem , vol.21 , pp. 8038-8044
    • Luo, Z.1    Lim, S.2    Tian, Z.3    Shang, J.4    Lai, L.5    MacDonald, B.6
  • 33
    • 79952177809 scopus 로고    scopus 로고
    • Toward N-doped graphene via solvothermal synthesis
    • D. Deng, X. Pan, L. Yu, Y. Cui, Y. Jiang, and J. Qi Toward N-doped graphene via solvothermal synthesis Chem Mater 23 2011 1188 1193
    • (2011) Chem Mater , vol.23 , pp. 1188-1193
    • Deng, D.1    Pan, X.2    Yu, L.3    Cui, Y.4    Jiang, Y.5    Qi, J.6
  • 35
    • 0000323669 scopus 로고    scopus 로고
    • Modern methods and algorithms of quantum chemistry
    • J. Grotendorst, John von Neumann Institute for Computing Julich
    • D. Marx, and J. Hutte Modern methods and algorithms of quantum chemistry J. Grotendorst, NIC series vol. 1 2000 John von Neumann Institute for Computing Julich 301 449
    • (2000) NIC Series , vol.1 , pp. 301-449
    • Marx, D.1    Hutte, J.2
  • 36
    • 1942470906 scopus 로고    scopus 로고
    • First principles molecular dynamics with ultra soft pseudo potentials: Parallel implementation and application to extended bioinorganic systems
    • P. Giannozzi, F. De Angelis, and R.J. Car First principles molecular dynamics with ultra soft pseudo potentials: parallel implementation and application to extended bioinorganic systems Chem Phys 120 2004 5903 5915
    • (2004) Chem Phys , vol.120 , pp. 5903-5915
    • Giannozzi, P.1    De Angelis, F.2    Car, R.J.3
  • 37
    • 70349568754 scopus 로고    scopus 로고
    • Quantum ESPRESSO: A modular and open-source software project for quantum simulations of materials
    • P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, and C. Cavazzoni et al. Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials J Phys Condens Matter 21 2009 395502 395519
    • (2009) J Phys Condens Matter , vol.21 , pp. 395502-395519
    • Giannozzi, P.1    Baroni, S.2    Bonini, N.3    Calandra, M.4    Car, R.5    Cavazzoni, C.6
  • 38
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 1996 3865 3868
    • (1996) Phys Rev Lett , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 39
    • 33645426115 scopus 로고
    • Efficient pseudo potentials for planewave calculations
    • N. Troullier, and J.L. Martíns Efficient pseudo potentials for planewave calculations Phys Rev B 43 1991 1993 2006
    • (1991) Phys Rev B , vol.43 , pp. 1993-2006
    • Troullier, N.1    Martíns, J.L.2
  • 40
    • 0000815655 scopus 로고
    • Ghost states for separable, norm conserving, ab initio pseudo potentials
    • X. Gonze, P. Kackell, and M. Scheffler Ghost states for separable, norm conserving, ab initio pseudo potentials Phys Rev B 41 1990 12264 12267
    • (1990) Phys Rev B , vol.41 , pp. 12264-12267
    • Gonze, X.1    Kackell, P.2    Scheffler, M.3
  • 41
    • 1842816907 scopus 로고
    • Special points for Brillouin-zone integrations
    • H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys Rev B 13 1976 5188 5192
    • (1976) Phys Rev B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 45
    • 0040668413 scopus 로고    scopus 로고
    • Molecular hydrogen complexes: Coordination of a σ bond to transition metals
    • G.J. Kubas Molecular hydrogen complexes: coordination of a σ bond to transition metals Acc Chem Res 21 1998 120 128
    • (1998) Acc Chem Res , vol.21 , pp. 120-128
    • Kubas, G.J.1


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