메뉴 건너뛰기




Volumn 110, Issue 17, 2013, Pages 6674-6677

Insights into H2 formation in space from ab initio molecular dynamics

Author keywords

Density functional theory; Graphite graphene; Hydrogen recombination; Interstellar chemistry

Indexed keywords

GRAPHITE; HYDROGEN;

EID: 84876863047     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1301433110     Document Type: Article
Times cited : (36)

References (43)
  • 1
    • 79959890822 scopus 로고    scopus 로고
    • Fundamental studies and perceptions on the spillover mechanism for hydrogen storage
    • Psofogiannakis GM, Froudakis GE (2011) Fundamental studies and perceptions on the spillover mechanism for hydrogen storage. Chem Commun (Camb) 47(28):7933-7943.
    • (2011) Chem Commun (Camb) , vol.47 , Issue.28 , pp. 7933-7943
    • Psofogiannakis, G.M.1    Froudakis, G.E.2
  • 2
    • 0040878740 scopus 로고
    • The hydrogen surface chemistry of carbon as plasma facing material
    • Küppers J (1995) The hydrogen surface chemistry of carbon as plasma facing material. Surf Sci Rep 22(7-8):249-322.
    • (1995) Surf Sci Rep , vol.22 , Issue.7-8 , pp. 249-322
    • Küppers, J.1
  • 3
    • 59149091893 scopus 로고    scopus 로고
    • Control of graphene's properties by reversible hydrogenation: Evidence for graphane
    • Elias DC, et al. (2009) Control of graphene's properties by reversible hydrogenation: Evidence for graphane. Science 323(5914):610-613.
    • (2009) Science , vol.323 , Issue.5914 , pp. 610-613
    • Elias, D.C.1
  • 4
    • 68749103584 scopus 로고    scopus 로고
    • Quasiparticle transformation during a metal-insulator transition in graphene
    • Bostwick A, et al. (2009) Quasiparticle transformation during a metal-insulator transition in graphene. Phys Rev Lett 103(5):056404.
    • (2009) Phys Rev Lett , vol.103 , Issue.5 , pp. 056404
    • Bostwick, A.1
  • 5
    • 77949958392 scopus 로고    scopus 로고
    • Bandgap opening in graphene induced by patterned hydrogen adsorption
    • Balog R, et al. (2010) Bandgap opening in graphene induced by patterned hydrogen adsorption. Nat Mater 9(4):315-319.
    • (2010) Nat Mater , vol.9 , Issue.4 , pp. 315-319
    • Balog, R.1
  • 6
    • 77956450706 scopus 로고    scopus 로고
    • Tunable band gap in hydrogenated quasi-free-standing graphene
    • Haberer D, et al. (2010) Tunable band gap in hydrogenated quasi-free-standing graphene. Nano Lett 10(9):3360-3366.
    • (2010) Nano Lett , vol.10 , Issue.9 , pp. 3360-3366
    • Haberer, D.1
  • 7
    • 79955809071 scopus 로고    scopus 로고
    • Reaction networks for interstellar chemical modelling: Improvements and challenges
    • Wakelam V, et al. (2010) Reaction networks for interstellar chemical modelling: Improvements and challenges. Space Sci Rev 156:13-72.
    • (2010) Space Sci Rev , vol.156 , pp. 13-72
    • Wakelam, V.1
  • 8
    • 79952064384 scopus 로고    scopus 로고
    • H2 generation in the early universe governs the formation of the first stars
    • Schlemmer S (2011) H2 generation in the early universe governs the formation of the first stars. Angew Chem Int Ed 50(10):2214-2215.
    • (2011) Angew Chem Int Ed , vol.50 , Issue.10 , pp. 2214-2215
    • Schlemmer, S.1
  • 9
    • 0001625520 scopus 로고
    • Surface recombination of hydrogen molecules
    • Hollenbach DJ, Salpeter EE (1971) Surface recombination of hydrogen molecules. Astrophys J 163:155-164.
    • (1971) Astrophys J , vol.163 , pp. 155-164
    • Hollenbach, D.J.1    Salpeter, E.E.2
  • 10
    • 0000810803 scopus 로고
    • Vibrational spectrum of H and D on the (0001) graphite surface from scattering experiment
    • Ghio E, Mattera L, Salvo C, Tommasini F, Valbusa U (1980) Vibrational spectrum of H and D on the (0001) graphite surface from scattering experiment. J Chem Phys 73(1): 556-562.
    • (1980) J Chem Phys , vol.73 , Issue.1 , pp. 556-562
    • Ghio, E.1    Mattera, L.2    Salvo, C.3    Tommasini, F.4    Valbusa, U.5
  • 11
    • 34248334271 scopus 로고    scopus 로고
    • Physisorption and diffusion of hydrogen atoms on graphite from correlated calculations on the H-coronene model system
    • Bonfanti M, Martinazzo R, Tantardini GF, Ponti A (2007) Physisorption and diffusion of hydrogen atoms on graphite from correlated calculations on the H-coronene model system. J Phys Chem C 111(16):5825-5829.
    • (2007) J Phys Chem C , vol.111 , Issue.16 , pp. 5825-5829
    • Bonfanti, M.1    Martinazzo, R.2    Tantardini, G.F.3    Ponti, A.4
  • 12
    • 0033613620 scopus 로고    scopus 로고
    • DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface
    • Jeloaica L, Sidis V (1999) DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface. Chem Phys Lett 300(1-2):157-162.
    • (1999) Chem Phys Lett , vol.300 , Issue.1-2 , pp. 157-162
    • Jeloaica, L.1    Sidis, V.2
  • 13
    • 0037050248 scopus 로고    scopus 로고
    • First-principles study of the structural and energetic properties of H atoms on a graphite (0001) surface
    • Sha X, Jackson B (2002) First-principles study of the structural and energetic properties of H atoms on a graphite (0001) surface. Surf Sci 496(3):318-330.
    • (2002) Surf Sci , vol.496 , Issue.3 , pp. 318-330
    • Sha, X.1    Jackson, B.2
  • 15
    • 33646344488 scopus 로고    scopus 로고
    • Metastable structures and recombination pathways for atomic hydrogen on the graphite (0001) surface
    • Hornekaer L, et al. (2006) Metastable structures and recombination pathways for atomic hydrogen on the graphite (0001) surface. Phys Rev Lett 96(15):156104.
    • (2006) Phys Rev Lett , vol.96 , Issue.15 , pp. 156104
    • Hornekaer, L.1
  • 16
    • 33750558057 scopus 로고    scopus 로고
    • Clustering of chemisorbed H(D) atoms on the graphite (0001) surface due to preferential sticking
    • Hornekaer L, et al. (2006) Clustering of chemisorbed H(D) atoms on the graphite (0001) surface due to preferential sticking. Phys Rev Lett 97(18):186102.
    • (2006) Phys Rev Lett , vol.97 , Issue.18 , pp. 186102
    • Hornekaer, L.1
  • 17
    • 33745105018 scopus 로고    scopus 로고
    • Pair formation and clustering of D on the basal plane of graphite
    • Andree A, Le Lay M, Zecho T, Küppers J (2006) Pair formation and clustering of D on the basal plane of graphite. Chem Phys Lett 425(1-3):99-104.
    • (2006) Chem Phys Lett , vol.425 , Issue.1-3 , pp. 99-104
    • Andree, A.1    Le Lay, M.2    Zecho, T.3    Küppers, J.4
  • 19
    • 33751010462 scopus 로고    scopus 로고
    • Double H atom adsorpition on a cluster model of a graphite surface
    • Rogeau N, Teillet-Billy D, Sidis V (2006) Double H atom adsorpition on a cluster model of a graphite surface. Chem Phys Lett 431(1-3):135-138.
    • (2006) Chem Phys Lett , vol.431 , Issue.1-3 , pp. 135-138
    • Rogeau, N.1    Teillet-Billy, D.2    Sidis, V.3
  • 20
    • 73949144093 scopus 로고    scopus 로고
    • Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical interstellar cloud conditions
    • Casolo S, Martinazzo R, Bonfanti M, Tantardini GF (2009) Quantum dynamics of the Eley-Rideal hydrogen formation reaction on graphite at typical interstellar cloud conditions. J Phys Chem A 113(52):14545-14553.
    • (2009) J Phys Chem A , vol.113 , Issue.52 , pp. 14545-14553
    • Casolo, S.1    Martinazzo, R.2    Bonfanti, M.3    Tantardini, G.F.4
  • 21
    • 0037156158 scopus 로고    scopus 로고
    • Quantum studies of Eley-Rideal reactions between H atoms on a graphite surface
    • Sha X, Jackson B, Lemoine D (2002) Quantum studies of Eley-Rideal reactions between H atoms on a graphite surface. J Chem Phys 116(16):7158-7169.
    • (2002) J Chem Phys , vol.116 , Issue.16 , pp. 7158-7169
    • Sha, X.1    Jackson, B.2    Lemoine, D.3
  • 22
    • 34547139840 scopus 로고    scopus 로고
    • Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case
    • Martinazzo R, Tantardini GF (2006) Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case. J Chem Phys 124(12):124702.
    • (2006) J Chem Phys , vol.124 , Issue.12 , pp. 124702
    • Martinazzo, R.1    Tantardini, G.F.2
  • 23
    • 45849144371 scopus 로고    scopus 로고
    • Investigation of D(H) abstraction by means of HR-EELS
    • Thomas C, Angot T, Layet J-M (2008) Investigation of D(H) abstraction by means of HR-EELS. Surf Sci 602(13):2311-2314.
    • (2008) Surf Sci , vol.602 , Issue.13 , pp. 2311-2314
    • Thomas, C.1    Angot, T.2    Layet, J.-M.3
  • 24
    • 78651280098 scopus 로고    scopus 로고
    • Hydrogen-graphite interaction: Experimental evidences of an adsorption barrier
    • Aréou E, Cartry G, Layet J-M, Angot T (2011) Hydrogen-graphite interaction: Experimental evidences of an adsorption barrier. J Chem Phys 134(1):014701.
    • (2011) J Chem Phys , vol.134 , Issue.1 , pp. 014701
    • Aréou, E.1    Cartry, G.2    Layet, J.-M.3    Angot, T.4
  • 25
    • 0037175349 scopus 로고    scopus 로고
    • Abstraction of D chemisorbed on graphite (0001) with gaseous H atoms
    • Zecho T, et al. (2002) Abstraction of D chemisorbed on graphite (0001) with gaseous H atoms. Chem Phys Lett 366(1-2):188-195.
    • (2002) Chem Phys Lett , vol.366 , Issue.1-2 , pp. 188-195
    • Zecho, T.1
  • 26
    • 0002502636 scopus 로고    scopus 로고
    • A hot-atom reaction model for H abstraction from solid surfaces
    • Kammler T, Kolovos-Vellianitis D, Küppers J (2000) A hot-atom reaction model for H abstraction from solid surfaces. Surf Sci 460(1-3):91-100.
    • (2000) Surf Sci , vol.460 , Issue.1-3 , pp. 91-100
    • Kammler, T.1    Kolovos-Vellianitis, D.2    Küppers, J.3
  • 28
    • 34547869290 scopus 로고    scopus 로고
    • The formation of vibrationally excited HD from atomic recombination on cold graphite surfaces
    • Islam F, Latimer ER, Price SD (2007) The formation of vibrationally excited HD from atomic recombination on cold graphite surfaces. J Chem Phys 127(6):064701.
    • (2007) J Chem Phys , vol.127 , Issue.6 , pp. 064701
    • Islam, F.1    Latimer, E.R.2    Price, S.D.3
  • 29
    • 41349120683 scopus 로고    scopus 로고
    • Studies of HD formed in excited vibrational states from atomic recombination on cold graphite surfaces
    • Latimer ER, Islam F, Price SD (2008) Studies of HD formed in excited vibrational states from atomic recombination on cold graphite surfaces. Chem Phys Lett 455(4-6): 174-177.
    • (2008) Chem Phys Lett , vol.455 , Issue.4-6 , pp. 174-177
    • Latimer, E.R.1    Islam, F.2    Price, S.D.3
  • 30
    • 7044262241 scopus 로고    scopus 로고
    • 2 formation on a graphite surface through the Langmuir Hinshelwood mechanism
    • 2 formation on a graphite surface through the Langmuir Hinshelwood mechanism. J Chem Phys 121(13):6493-6501.
    • (2004) J Chem Phys , vol.121 , Issue.13 , pp. 6493-6501
    • Morisset, S.1    Aguillon, F.2    Sizun, M.3    Sidis, V.4
  • 31
    • 21444454259 scopus 로고    scopus 로고
    • 2 formation on a graphite surface through the Langmuir-Hinshelwood mechanism
    • 2 formation on a graphite surface through the Langmuir-Hinshelwood mechanism. J Chem Phys 122(19):194702.
    • (2005) J Chem Phys , vol.122 , Issue.19 , pp. 194702
    • Morisset, S.1    Aguillon, F.2    Sizun, M.3    Sidis, V.4
  • 33
    • 0035151618 scopus 로고    scopus 로고
    • Eley-Rideal reactions between H atoms on metal and graphite surfaces: The variation of reactivity with substrate
    • Jackson B, Lemoine D (2001) Eley-Rideal reactions between H atoms on metal and graphite surfaces: The variation of reactivity with substrate. J Chem Phys 144(1): 474-482.
    • (2001) J Chem Phys , vol.144 , Issue.1 , pp. 474-482
    • Jackson, B.1    Lemoine, D.2
  • 36
    • 0036685536 scopus 로고    scopus 로고
    • 2 formation and excitation in the interstellar medium
    • 2 formation and excitation in the interstellar medium. Astron Astrophys 391(2):675-680.
    • (2002) Astron Astrophys , vol.391 , Issue.2 , pp. 675-680
    • Gry, C.1
  • 37
    • 79953190053 scopus 로고    scopus 로고
    • Sticking and desorption of hydrogen on graphite: A comparative study of different models
    • Lepetit B, Lemoine D, Medina Z, Jackson B (2011) Sticking and desorption of hydrogen on graphite: A comparative study of different models. J Chem Phys 134(11): 114705.
    • (2011) J Chem Phys , vol.134 , Issue.11 , pp. 114705
    • Lepetit, B.1    Lemoine, D.2    Medina, Z.3    Jackson, B.4
  • 39
    • 27744460065 scopus 로고
    • Ab initio molecular-dynamics simulation of the liquid-metal-amorphous- semiconductor transition in germanium
    • Kresse G, Hafner J (1994) Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys Rev B Condens Matter 49(20):14251-14269.
    • (1994) Phys Rev B Condens Matter , vol.49 , Issue.20 , pp. 14251-14269
    • Kresse, G.1    Hafner, J.2
  • 40
    • 23244460838 scopus 로고
    • Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
    • Perdew JP, et al. (1992) Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys Rev B Con-dens Matter 46(11):6671-6687.
    • (1992) Phys Rev B Con-dens Matter , vol.46 , Issue.11 , pp. 6671-6687
    • Perdew, J.P.1
  • 41
    • 20544463457 scopus 로고
    • Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
    • Vanderbilt D (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B Condens Matter 41(11):7892-7895.
    • (1990) Phys Rev B Condens Matter , vol.41 , Issue.11 , pp. 7892-7895
    • Vanderbilt, D.1
  • 42
    • 34547139840 scopus 로고    scopus 로고
    • Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. II. H-physisorbed case
    • Martinazzo R, Tantardini GF (2006) Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. II. H-physisorbed case. J Chem Phys 124(12):124703.
    • (2006) J Chem Phys , vol.124 , Issue.12 , pp. 124703
    • Martinazzo, R.1    Tantardini, G.F.2
  • 43
    • 0040532910 scopus 로고
    • A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method
    • Colbert DT, Miller WH (1992) A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method. J Chem Phys 96(3): 1982-1991.
    • (1992) J Chem Phys , vol.96 , Issue.3 , pp. 1982-1991
    • Colbert, D.T.1    Miller, W.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.