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Volumn 117, Issue 31, 2013, Pages 16005-16011

Graphene-oxide-stabilized atomic Ti for H2O2 activation and propylene epoxidation: A first-principle study

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIVE COMPOUND; CATALYTIC CYCLES; FIRST-PRINCIPLE STUDY; GRAPHENE OXIDES; POLYOXOMETALATES; PROPYLENE EPOXIDATION; REACTIVE CONDITION; THERMODYNAMICAL;

EID: 84881398879     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp402206c     Document Type: Article
Times cited : (14)

References (49)
  • 1
    • 0034038075 scopus 로고    scopus 로고
    • Recent Advances in Science and Technology of Zeolites and Related Materials
    • Dusi, M.; Mallatt, T.; Baiker, A. Recent Advances in Science and Technology of Zeolites and Related Materials Catal. Rev. Sci. Eng. 2000, 42, 213-278
    • (2000) Catal. Rev. Sci. Eng. , vol.42 , pp. 213-278
    • Dusi, M.1    Mallatt, T.2    Baiker, A.3
  • 2
    • 0042205710 scopus 로고    scopus 로고
    • Metal-Catalyzed Epoxidations of Alkenes with Hydrogen Peroxide
    • Lane, B. S.; Burgess, K. Metal-Catalyzed Epoxidations of Alkenes with Hydrogen Peroxide Chem. Rev. 2003, 103, 2457-2473
    • (2003) Chem. Rev. , vol.103 , pp. 2457-2473
    • Lane, B.S.1    Burgess, K.2
  • 4
    • 84896875204 scopus 로고    scopus 로고
    • Titanium-Monosubstituted Polyoxometalates: Relation between Homogeneous and Heterogeneous Ti-single-site-based Catalysis
    • Kholdeeva, O. A. Titanium-Monosubstituted Polyoxometalates: Relation Between Homogeneous and Heterogeneous Ti-single-site-based Catalysis Top. Catal. 2006, 40, 229-243
    • (2006) Top. Catal. , vol.40 , pp. 229-243
    • Kholdeeva, O.A.1
  • 5
    • 0034583452 scopus 로고    scopus 로고
    • Cleaner Industrial Process Using Hydrogen Peroxide
    • Sanderson, W. R. Cleaner Industrial Process Using Hydrogen Peroxide Pure Appl. Chem. 2000, 72, 1289-1304
    • (2000) Pure Appl. Chem. , vol.72 , pp. 1289-1304
    • Sanderson, W.R.1
  • 6
    • 33748101744 scopus 로고    scopus 로고
    • Active Sites and Reactive Intermediates in Titanium Silicate Molecular Sieves
    • Ratnasamy, P.; Srinivas, D.; Knozinger, H. Active Sites and Reactive Intermediates in Titanium Silicate Molecular Sieves Adv. Catal. 2004, 48, 1-169
    • (2004) Adv. Catal. , vol.48 , pp. 1-169
    • Ratnasamy, P.1    Srinivas, D.2    Knozinger, H.3
  • 8
    • 0026966765 scopus 로고
    • Parameters Affecting the Synthesis of Titanium Silicalite-1
    • van der Pol, A. J. H. P.; van Hooff, J. H. C. Parameters Affecting the Synthesis of Titanium Silicalite-1 Appl. Catal., A 1992, 92, 93-111
    • (1992) Appl. Catal., A , vol.92 , pp. 93-111
    • Van Der Pol, A.J.H.P.1    Van Hooff, J.H.C.2
  • 9
    • 1542317792 scopus 로고    scopus 로고
    • Evidence of Defect-Promoted Reactivity for Epoxidation of Propylene in Titanosilicate (TS-1) Catalysts: A DFT Study
    • Wells, D. H., Jr; Delgass, W. N.; Thomson, K. T. Evidence of Defect-Promoted Reactivity For Epoxidation of Propylene in Titanosilicate (TS-1) Catalysts: A DFT Study J. Am. Chem. Soc. 2004, 126, 2956-2962
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 2956-2962
    • Wells Jr., D.H.1    Delgass, W.N.2    Thomson, K.T.3
  • 10
    • 0345926039 scopus 로고
    • Titanium-Containing Mesoporous Molecular Sieves for Catalytic Oxidation of Aromatic Compounds
    • Tanev, P. T.; Chibwe, M.; Pinnavaia, T. J. Titanium-Containing Mesoporous Molecular Sieves for Catalytic Oxidation of Aromatic Compounds Nature 1994, 368, 321-323
    • (1994) Nature , vol.368 , pp. 321-323
    • Tanev, P.T.1    Chibwe, M.2    Pinnavaia, T.J.3
  • 11
    • 0035497962 scopus 로고    scopus 로고
    • Synthesis, Characterization and Catalytic Testing of a 3-D Mesoporous Titanosilica, Ti-TUD-1
    • Shan, Z.; Jansen, J. C.; Marchese, L.; Maschmeyer, T. Synthesis, Characterization and Catalytic Testing of a 3-D Mesoporous Titanosilica, Ti-TUD-1 Microporous Mesoporous Mater. 2001, 48, 181-187
    • (2001) Microporous Mesoporous Mater. , vol.48 , pp. 181-187
    • Shan, Z.1    Jansen, J.C.2    Marchese, L.3    Maschmeyer, T.4
  • 12
    • 0026931265 scopus 로고
    • Ordered Mesoporous Molecular Sieves Synthesized by a Liquid-Crystal Template Mechanism
    • Kresge, C. T.; Leonowicz, M. E.; Roth, W. J.; Vartuli, J. C.; Beck, J. S. Ordered Mesoporous Molecular Sieves Synthesized by a Liquid-Crystal Template Mechanism Nature 1992, 359, 710-712
    • (1992) Nature , vol.359 , pp. 710-712
    • Kresge, C.T.1    Leonowicz, M.E.2    Roth, W.J.3    Vartuli, J.C.4    Beck, J.S.5
  • 18
    • 67650563869 scopus 로고    scopus 로고
    • Palladium Nanoparticles on Graphite Oxide and Its Functionalized Graphene Derivatives as Highly Active Catalysts for the Suzuki-Miyaura Coupling Reaction
    • Scheuermann, G. M.; Rumi, L.; Steurer, P.; Bannwarth, W.; Mülhaupt, R. Palladium Nanoparticles on Graphite Oxide and Its Functionalized Graphene Derivatives as Highly Active Catalysts for the Suzuki-Miyaura Coupling Reaction J. Am. Chem. Soc. 2009, 131, 8262-8270
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 8262-8270
    • Scheuermann, G.M.1    Rumi, L.2    Steurer, P.3    Bannwarth, W.4    Mülhaupt, R.5
  • 19
    • 84863037111 scopus 로고    scopus 로고
    • Fe-Anchored Graphene Oxide: A Low-Cost and Easily Accessible Catalyst for Low-Temperature CO Oxidation
    • Li, F.; Zhao, J. J.; Chen, Z. Fe-Anchored Graphene Oxide: A Low-Cost and Easily Accessible Catalyst for Low-Temperature CO Oxidation J. Phys. Chem. C. 2012, 116, 2507-2514
    • (2012) J. Phys. Chem. C. , vol.116 , pp. 2507-2514
    • Li, F.1    Zhao, J.J.2    Chen, Z.3
  • 20
    • 10844226087 scopus 로고
    • Formation of Carbon-Metal Composites from Metal Ion Exchanged Graphite Oxide
    • Kyotani, T.; Suzuki, K.; Yamashita, H.; Tomita, A. Formation of Carbon-Metal Composites from Metal Ion Exchanged Graphite Oxide Tanso 1993, 160, 255-265
    • (1993) Tanso , vol.160 , pp. 255-265
    • Kyotani, T.1    Suzuki, K.2    Yamashita, H.3    Tomita, A.4
  • 24
    • 79952144164 scopus 로고    scopus 로고
    • Synthesis and Characterization of Polystyrene-Graphite Nanocomposites via Surface RAFT-Mediated Miniemulsion Polymerization
    • Etmimi, H. M..; Tonge, M. P.; Sanderson, R. D. Synthesis and Characterization of Polystyrene-Graphite Nanocomposites via Surface RAFT-Mediated Miniemulsion Polymerization J. Polym. Sci., Part A: Polym. Chem. 2011, 49, 1621-1632
    • (2011) J. Polym. Sci., Part A: Polym. Chem. , vol.49 , pp. 1621-1632
    • Etmimi, H.M.1    Tonge, M.P.2    Sanderson, R.D.3
  • 25
    • 2442537377 scopus 로고    scopus 로고
    • Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set
    • Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
    • (1996) Phys. Rev. B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 26
    • 25744460922 scopus 로고
    • Projector Augmented-Wave Method
    • Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
    • (1994) Phys. Rev. B , vol.50 , pp. 17953-17979
    • Blöchl, P.E.1
  • 27
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, S. M.; Ernzerhof, H. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, S.M.2    Ernzerhof, H.3
  • 28
    • 0000933655 scopus 로고
    • Implementation of Gradient-corrected Exchange-correlation Potentials in Car-Parrinello Total-Energy Calculations
    • White, J. A.; Bird, D. M. Implementation of Gradient-corrected Exchange-correlation Potentials in Car-Parrinello Total-Energy Calculations Phys. Rev. B 1994, 50, 4954-4957
    • (1994) Phys. Rev. B , vol.50 , pp. 4954-4957
    • White, J.A.1    Bird, D.M.2
  • 29
    • 77953981837 scopus 로고    scopus 로고
    • Structural Evolution during the Reduction of Chemically Derived Graphene Oxide
    • Bagri, A.; Mattevi, C.; Acik, M.; Chabal, Y. J.; Chhowalla, M.; Shenoy, V. B. Structural Evolution During the Reduction of Chemically Derived Graphene Oxide Nat. Chem. 2010, 2, 581-587
    • (2010) Nat. Chem. , vol.2 , pp. 581-587
    • Bagri, A.1    Mattevi, C.2    Acik, M.3    Chabal, Y.J.4    Chhowalla, M.5    Shenoy, V.B.6
  • 31
    • 69249171803 scopus 로고    scopus 로고
    • New Insights into the Structure and Reduction of Graphite Oxide
    • Gao, W.; Alemany, L. B.; Ci, L.; Ajayan, P. M. New Insights into the Structure and Reduction of Graphite Oxide Nat. Chem. 2009, 1, 403-408
    • (2009) Nat. Chem. , vol.1 , pp. 403-408
    • Gao, W.1    Alemany, L.B.2    Ci, L.3    Ajayan, P.M.4
  • 32
    • 78650748205 scopus 로고    scopus 로고
    • Graphene Oxide-Periodic Mesoporous Silica Sandwich Nanocomposites with Vertically Oriented Channels
    • Wang, Z.; Wang, W.; Coombs, N.; Soheilnia, N.; Ozin, G. A. Graphene Oxide-Periodic Mesoporous Silica Sandwich Nanocomposites with Vertically Oriented Channels ACS Nano 2010, 4, 7437-7450
    • (2010) ACS Nano , vol.4 , pp. 7437-7450
    • Wang, Z.1    Wang, W.2    Coombs, N.3    Soheilnia, N.4    Ozin, G.A.5
  • 35
    • 77957719780 scopus 로고    scopus 로고
    • Oxidation Functional Groups on Graphene: Structural and Electronic Properties
    • Yan, J.-A.; Chou, M. Y. Oxidation Functional Groups on Graphene: Structural and Electronic Properties Phys. Rev. B 2010, 82, 125403/1-10
    • (2010) Phys. Rev. B , vol.82
    • Yan, J.-A.1    Chou, M.Y.2
  • 36
    • 69149094586 scopus 로고    scopus 로고
    • Structural and Electronic Properties of Oxidized Graphene
    • Yan, J.-A.; Xian, L.; Chou, M. Y. Structural and Electronic Properties of Oxidized Graphene Phys. Rev. Lett. 2009, 103, 086802/1-4
    • (2009) Phys. Rev. Lett. , vol.103
    • Yan, J.-A.1    Xian, L.2    Chou, M.Y.3
  • 39
    • 77956242821 scopus 로고    scopus 로고
    • First Principles Nuclear Magnetic Resonance Signatures of Graphene Oxide
    • Lu, N.; Huang, Y.; Li, H.-B.; Li, Z.; Yang, J. First Principles Nuclear Magnetic Resonance Signatures of Graphene Oxide J. Chem. Phys. 2010, 133, 034502/1-7
    • (2010) J. Chem. Phys. , vol.133
    • Lu, N.1    Huang, Y.2    Li, H.-B.3    Li, Z.4    Yang, J.5
  • 41
    • 38149093291 scopus 로고    scopus 로고
    • Computational Studies of the Structure, Behavior upon Heating, and Mechanical Properties of Graphite Oxide
    • Paci, J. T.; Belytschko, T.; Schatz, G. C. Computational Studies of the Structure, Behavior upon Heating, and Mechanical Properties of Graphite Oxide J. Phys. Chem. C 2007, 111, 18099-18111
    • (2007) J. Phys. Chem. C , vol.111 , pp. 18099-18111
    • Paci, J.T.1    Belytschko, T.2    Schatz, G.C.3
  • 42
    • 79959247194 scopus 로고    scopus 로고
    • Structure of Graphene Oxide: Thermodynamics versus Kinetics
    • Lu, N.; Yin, D.; Li, Z.; Yang, J. Structure of Graphene Oxide: Thermodynamics versus Kinetics J. Phys. Chem. C 2011, 115, 11991-11995
    • (2011) J. Phys. Chem. C , vol.115 , pp. 11991-11995
    • Lu, N.1    Yin, D.2    Li, Z.3    Yang, J.4
  • 43
    • 25044437775 scopus 로고
    • Improved Tetrahedron Method for Brillouin-Zone Integrations
    • Blöchl, P. E.; Jepsen, O.; Andersen, O. K. Improved Tetrahedron Method for Brillouin-Zone Integrations Phys. Rev. B 1994, 49, 16223-16233
    • (1994) Phys. Rev. B , vol.49 , pp. 16223-16233
    • Blöchl, P.E.1    Jepsen, O.2    Andersen, O.K.3
  • 44
    • 84881470517 scopus 로고    scopus 로고
    • (accessed February 24, 2013).
    • http://webbook.nist.gov/cgi/cbook.cgi?ID=C7440326&Units=SI&Mask= 1#Thermo-Gas (accessed February 24, 2013).
  • 45
    • 33745753520 scopus 로고    scopus 로고
    • A Fast and Robust Algorithm for Bader Decomposition of Charge Density
    • Henkelman, G.; Arnaldsson, A.; Jánsson, H. A Fast and Robust Algorithm for Bader Decomposition of Charge Density Comput. Mater. Sci. 2006, 36, 354-360
    • (2006) Comput. Mater. Sci. , vol.36 , pp. 354-360
    • Henkelman, G.1    Arnaldsson, A.2    Jánsson, H.3
  • 47
    • 0035799550 scopus 로고    scopus 로고
    • A DFT Study on Peroxo-complex in Titanosilicate Catalyst: Hydrogen Peroxide Activation on Titanosilicalite-1 Catalyst and Reaction Mechanisms for Catalytic Olefin Epoxidation and for Hydroxylamine Formation from Ammonia
    • Munakata, H.; Oumi, Y.; Miyamoto, A. A DFT Study on Peroxo-complex in Titanosilicate Catalyst: Hydrogen Peroxide Activation on Titanosilicalite-1 Catalyst and Reaction Mechanisms for Catalytic Olefin Epoxidation and for Hydroxylamine Formation from Ammonia J. Phys. Chem. B 2001, 105, 3493-3501
    • (2001) J. Phys. Chem. B , vol.105 , pp. 3493-3501
    • Munakata, H.1    Oumi, Y.2    Miyamoto, A.3
  • 49
    • 33751282601 scopus 로고    scopus 로고
    • On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti-peroxo Oxidizing Intermediates. A First Principles Study
    • Spanó, E.; Tabacchi, G.; Gamba, A.; Fois, E. On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti-peroxo Oxidizing Intermediates. A First Principles Study J. Phys. Chem. B 2006, 110, 21651-21661
    • (2006) J. Phys. Chem. B , vol.110 , pp. 21651-21661
    • Spanó, E.1    Tabacchi, G.2    Gamba, A.3    Fois, E.4


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