메뉴 건너뛰기




Volumn 114, Issue 10, 2010, Pages 3569-3575

Role of clay minerals in oil-forming reactions

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AL SUBSTITUTION; BIOFUEL PRODUCTION; COUNTERIONS; DECARBOXYLATION REACTIONS; DFT COMPUTATIONS; FRONTIER ORBITALS; INTERNATIONAL MEETINGS; ISOMORPHIC SUBSTITUTION; MODEL SET; ORBITALS; ORGANIC GEOCHEMISTRY; PERIODIC CELL; PLANE WAVE; PROPIONIC ACIDS; REACTION MECHANISM; TOTAL ENERGY;

EID: 77949450104     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp9096869     Document Type: Article
Times cited : (35)

References (42)
  • 1
    • 33747231799 scopus 로고    scopus 로고
    • Recent advances in understanding the structure and reactivity of clays using electronic structure calculations
    • Boulet, P.; Greenwell, H. C.; Staekhouse S.; Coveney, P. V. Recent Advances in Understanding the Structure and Reactivity of Clays Using Electronic Structure Calculations. J. Mol. Struct., Theochem 2005, 762, 33-48.
    • (2005) J. Mo.l Struct. Theochem , vol.762 , pp. 33-48
    • Boulet, P.1    Greenwell, H.C.2    Staekhouse, S.3    Coveney, P.V.4
  • 2
    • 0031655474 scopus 로고    scopus 로고
    • Synthesis of smectites and porous pillared clay catalysts: A review
    • Kloprogge, J. T. Synthesis of Smectites and Porous Pillared Clay Catalysts: A Review. J. Porous Mater. 1998, .5, 5-41.
    • (1998) J. Porous Mater. , vol.5 , pp. 5-41
    • Kloprogge, J.T.1
  • 3
    • 32844470215 scopus 로고    scopus 로고
    • On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective
    • Greenwell, H. C.; Jones, W.; Coveney, P. V.; Stackhouse, S. On the Application of Computer Simulation Techniques to Anionic and Cationic Clays: A Materials Chemistry Perspective. J. Mater. Chem. 2006, 16, 708-723.
    • (2006) J. Mater. Chem. , vol.16 , pp. 708-723
    • Greenwell, H.C.1    Jones, W.2    Coveney, P.V.3    Stackhouse, S.4
  • 4
    • 0035965686 scopus 로고    scopus 로고
    • Plane-wave density functional theoretic study of formation of clay-polymer nanocomposite materials by self-catalyzed in situ intercalative polymerization
    • Stackhouse, S.; Coveney, P. V.; Sandre, E. Plane-wave Density Functional Theoretic Study of Formation of Clay-polymer Nanocomposite Materials by Self-catalyzed in situ Intercalative Polymerization. J. Am. Chem. Soc. 2001, 123, 11764-11774.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 11764-11774
    • Stackhouse, S.1    Coveney, P.V.2    Sandre, E.3
  • 5
    • 33645659785 scopus 로고    scopus 로고
    • Ab initio study of sorption on pyrophyllite: structure and acidity of the edge sites
    • Churakov, S. V. Ab Initio Study of Sorption on Pyrophyllite: Structure and Acidity of the Edge Sites. J. Phys. Chem. B 2006, 110, 4135-4146.
    • (2006) J. Phys. Chem. B , vol.110 , pp. 4135-4146
    • Churakov, S.V.1
  • 6
    • 0018692931 scopus 로고
    • Clay mineral catalysis and petroleum generation
    • Johns, W. D. Clay Mineral Catalysis and Petroleum Generation. Ann. Rev Earth Planetary Sci. 1979, 183-198.
    • (1979) Ann. Rev Earth Planetary Sci. , pp. 183-198
  • 7
    • 56049117962 scopus 로고    scopus 로고
    • Impact of montmorillonite and calcite on release and adsorption of cyanobacterial fatty acids at ambient temperatures
    • Liu, D.; Yang, X. F.; Wang, H. M.; Li, J. H.; Su, N. A. Impact of Montmorillonite and Calcite on Release and Adsorption of Cyanobacterial Fatty Acids at Ambient Temperatures. J. China Univ. Geosci. 2008, 19 (5), 526-533.
    • (2008) J. China Univ. Geosci. , vol.19 , Issue.5 , pp. 526-533
    • Liu, D.1    Yang, X.F.2    Wang, H.M.3    Li, J.H.4    Su, N.A.5
  • 8
    • 4244095547 scopus 로고
    • Diagenesis of metabolites and a discussion of the origin of petroleum hydrocarbons
    • Breger, I. A. Diagenesis of Metabolites and a Discussion of the Origin of Petroleum Hydrocarbons. Geochim, Cosmochim, Acta 1960, 19, 297-308.
    • (1960) Geochim, Cosmochim, Acta , vol.19 , pp. 297-308
    • Breger, I.A.1
  • 9
    • 49749200991 scopus 로고
    • A postulated role of fatty acids in petroleum. formation
    • Cooper, J. E.; Bray, E. E. A Postulated Role of Fatty Acids in Petroleum. Formation. Geochim. Cosmochim, Acta 1963, 27, 1113-1127.
    • (1963) Geochim. Cosmochim, Acta , vol.27 , pp. 1113-1127
    • Cooper, J.E.1    Bray, E.E.2
  • 10
    • 39049128724 scopus 로고
    • Petroleum forming reactions: The mechanism and rate of clay catalyzed fatty acid. decarboxilation
    • Almon, W. R.; Johns, W. D. Petroleum Forming Reactions: The Mechanism and Rate of Clay Catalyzed Fatty Acid. Decarboxilation. 7th International meeting on organic geochemistry 1975, 7, 157-171.
    • (1975) 7th International Meeting on Organic Geochemistry , vol.7 , pp. 157-171
    • Almon, W.R.1    Johns, W.D.2
  • 11
    • 65649087138 scopus 로고    scopus 로고
    • Catalytic upgrading of tri-glycerides and fatty acids to transport biofuels
    • Smith, B.; Greenwell, H. C.; Whiting, A. Catalytic Upgrading of Tri-glycerides and Fatty Acids to Transport Biofuels. Enerev Environ. Sci. 2009, 2, 262-271.
    • (2009) Enerev Environ. Sci. , vol.2 , pp. 262-271
    • Smith, B.1    Greenwell, H.C.2    Whiting, A.3
  • 13
    • 65349117606 scopus 로고    scopus 로고
    • Hydroprocessing of bio-oils and oxygenates to hydrocarbons. understanding the reaction routes
    • Dennis, B.; Egeberg, R. G.; Blom, P.; Knudsen, K. G. Hydroprocessing of Bio-oils and Oxygenates to Hydrocarbons. Understanding the Reaction Routes. Top. Catal. 2009, 52 (3), 229-240.
    • (2009) Top. Catal. , vol.52 , Issue.3 , pp. 229-240
    • Dennis, B.1    Egeberg, R.G.2    Blom, P.3    Knudsen, K.G.4
  • 15
    • 58649103316 scopus 로고    scopus 로고
    • Studying the influence of alumina catalysts doped with tin and zinc oxides in the soybean oil pyrolysis reaction
    • Quirino, R. L.; Tavares, A. P.; Rubim, J. C.; Suarez, P. A. Z. Studying the Influence of Alumina Catalysts Doped with Tin and Zinc Oxides in the Soybean Oil Pyrolysis Reaction. J. Am Oil Chem. Soc. 2009, 86, 167-172.
    • (2009) J. Am Oil Chem. Soc. , vol.86 , pp. 167-172
    • Quirino, R.L.1    Tavares, A.P.2    Rubim, J.C.3    Suarez, P.A.Z.4
  • 17
    • 33746253307 scopus 로고    scopus 로고
    • Theoretical and experimental investigations on the structures of purified clay and acidactivated clay
    • Yang, T.; Wen, X. D.; Li, J. F.; Yang, L. M. Theoretical and Experimental Investigations on the Structures of Purified Clay and Acidactivated Clay. Appl. Surf. Sci. 2006, 252 (18), 6154-6161.
    • (2006) Appl. Surf. Sci. , vol.252 , Issue.18 , pp. 6154-6161
    • Yang, T.1    Wen, X.D.2    Li, J.F.3    Yang, L.M.4
  • 18
    • 0344080478 scopus 로고    scopus 로고
    • Density functional. theory study of catalytic trans-esterification by tertbutoxide mgal anionic clays
    • Greenwell, H. C.; Stackhouse, S.; Coveney, P. V.; Jones, W. A Density Functional. Theory Study of Catalytic Trans-Esterification by tertButoxide MgAl Anionic Clays. J. Phys. Chem. B 2003, 107, 3476-3485.
    • (2003) J. Phys. Chem. B , vol.107 , pp. 3476-3485
    • Greenwell, H.C.1    Stackhouse, S.2    Coveney, P.V.3    Jones, W.A.4
  • 19
    • 0038814174 scopus 로고    scopus 로고
    • DFT studies of long-chain fames: Theoretical justification for determining chain length and unsaturation from experimental raman spectra
    • Oakes, R. E.; Beattie, J. R.; Moss, B. W.; Bell, S. E. J. DFT Studies of Long-chain FAMEs: Theoretical Justification for Determining Chain Length and Unsaturation from Experimental Raman Spectra J. Mol. Struct., Theochem 2003, 626, 27-45.
    • (2003) J. Mol. Struct., Theochem , vol.626 , pp. 27-45
    • Oakes, R.E.1    Beattie, J.R.2    Moss, B.W.3    Bell, S.E.J.4
  • 20
    • 67649201146 scopus 로고    scopus 로고
    • First principles study of fatty acid monolayers on au(111)
    • Wang, J. G.; Selloni, A. First Principles Study of Fatty Acid Monolayers on Au(111). J. Phys. Chem. C 2009, 113 (20), 8895-8900.
    • (2009) J. Phys. Chem. C , vol.113 , Issue.20 , pp. 8895-8900
    • Wang, J.G.1    Selloni, A.2
  • 21
    • 61849092534 scopus 로고    scopus 로고
    • Exploring the oxidative decompositions of methyl esters: Methyl butanoate and methyl pentanoate as model compounds for biodiesel
    • Hayes, C. J.; Burgess, D. R., Jr. Exploring the Oxidative Decompositions of Methyl Esters: Methyl Butanoate and Methyl Pentanoate as Model Compounds for Biodiesel. Proc. Combust. Inst. 2009, 32, 263-270.
    • (2009) Proc. Combust. Inst. , vol.32 , pp. 263-270
    • Hayes, C.J.1    Burgess Jr., D.R.2
  • 22
    • 67650711877 scopus 로고    scopus 로고
    • Adsorption of low-molecular-weight molecules on a dry clay surface: an ab initio study
    • Clausen, P.; Andreoni, W.; Curioni, A.; Hughes, E.; Plummer, C. J. G. Adsorption of Low-molecular-weight Molecules on a Dry Clay Surface: An ab initio Study. J. Phys. Chem. C 2009, 113, 12293-12300.
    • (2009) J. Phys. Chem. C , vol.113 , pp. 12293-12300
    • Clausen, P.1    Andreoni, W.2    Curioni, A.3    Hughes, E.4    Plummer, C.J.G.5
  • 23
    • 31344456187 scopus 로고    scopus 로고
    • Does silica surface catalyse peptide bond formation? new insights from firstprinciples calculations
    • Rimola, A.; Tosoni, S.; Sodupe, M.; Ugliengo, P. Does Silica Surface Catalyse Peptide Bond Formation? New Insights from Firstprinciples Calculations. Chem. Phys. Chem. 2006, 7, 157-163.
    • (2006) Chem. Phys. Chem. , vol.7 , pp. 157-163
    • Rimola, A.1    Tosoni, S.2    Sodupe, M.3    Ugliengo, P.4
  • 24
    • 34447121483 scopus 로고    scopus 로고
    • Aluminosilicate surfaces as promoters for peptide bond formation: An assessment of bernal's hypothesis by ab initio methods
    • Rimola, A.; Sodupe, M.; Ugliengo, P. Aluminosilicate Surfaces as Promoters for Peptide Bond Formation: An Assessment of Bernal's Hypothesis by ab initio Methods. J. Am. Chem. Soc. 2007, 129, 8333-8344.
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 8333-8344
    • Rimola, A.1    Sodupe, M.2    Ugliengo, P.3
  • 25
    • 33746602168 scopus 로고    scopus 로고
    • Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles b3lyp periodic simulation
    • Rimola, A.; Sodupe, M.; Tosoni, S.; Civalleri, B.; Ugliengo, P. Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation. Langmuir 2006, 22, 6593-6604.
    • (2006) Langmuir , vol.22 , pp. 6593-6604
    • Rimola, A.1    Sodupe, M.2    Tosoni, S.3    Civalleri, B.4    Ugliengo, P.5
  • 27
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn, W.; Sham, L. J. Self-consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140 (4A), A1133-A1138.
    • (1965) Phys. Rev. , vol.140 , Issue.4 A
    • Kohn, W.1    Sham, L.J.2
  • 28
    • 36149025273 scopus 로고
    • Quantum density oscillations in an inhomogeneous electron gas
    • Kohn, W.; Sham, L. J. Quantum Density Oscillations in an Inhomogeneous Electron Gas. J. Phys. Rev. 1965, 137 (6A), A1697-A1705.
    • (1965) J. Phys. Rev. , vol.137 , Issue.6 A
    • Kohn, W.1    Sham, L.J.2
  • 29
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77 (18), 3865-3868.
    • (1996) Phys. Rev. Lett. , vol.77 , Issue.18 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 30
    • 20544463457 scopus 로고
    • Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
    • Vanderbilt D. Soft Self-consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Phys. Rev. B 1990, 41 (11), 7892-7895.
    • (1990) Phys. Rev. B , vol.41 , Issue.11 , pp. 7892-7895
    • Vanderbilt, D.1
  • 31
    • 0000256223 scopus 로고    scopus 로고
    • Ensemble density functional. theory for ab initio molecular dynamics of metals and finitetemperature insulators
    • Mazari, N.; Vanderbilt, D.; Payne, M. C. Ensemble Density Functional. Theory for ab initio Molecular Dynamics of Metals and Finitetemperature Insulators. Phys. Rev. Lett. 1997, 79 (7), 1337-1340.
    • (1997) Phys. Rev. Lett. , vol.79 , Issue.7 , pp. 1337-1340
    • Mazari, N.1    Vanderbilt, D.2    Payne, M.C.3
  • 33
    • 58749109591 scopus 로고    scopus 로고
    • Deoxygenation of palmitic and stearic acid, over supported pd catalysts: effect of metal dispersion
    • Simakova, I.; Simakova, O.; Mäki-Arvela, P.; Simakov, A.; Estrada, M.; Murzin, D. Y. Deoxygenation of Palmitic and Stearic Acid, over Supported Pd Catalysts: Effect of Metal Dispersion. Appl. Catal. A: Gen. 2008, 355, 100-108.
    • (2008) Appl. Catal. A: Gen. , vol.355 , pp. 100-108
    • Simakova, I.1    Simakova, O.2    Mäki-Arvela, P.3    Simakov, A.4    Estrada, M.5    Murzin, D.Y.6
  • 35
    • 57949107625 scopus 로고    scopus 로고
    • Adsorption of a sodium ion on a smectite clay from constrained ab initio molecular dynamics simulations
    • Suter, J. L.; Boek, E. S.; Sprik, M. Adsorption of a Sodium Ion on a Smectite Clay from Constrained ab initio Molecular Dynamics Simulations. J. Phys. Chem. C 2008, 112 (48), 18832-18839.
    • (2008) J. Phys. Chem. C , vol.112 , Issue.48 , pp. 18832-18839
    • Suter, J.L.1    Boek, E.S.2    Sprik, M.3
  • 36
    • 36449008746 scopus 로고
    • Energetics and spectra of aqua sodium (1): Thermodynamic effects and nonadditive interactions
    • Kim, J. S.; Lee, S.; Cho, S. J.; Mhin, B. J.; Kim, K. S. Structures, Energetics and Spectra of Aqua Sodium (1): Thermodynamic Effects and Nonadditive Interactions. J. Chem. Phys. 1995, 102, 839-849.
    • (1995) J. Chem. Phys. , vol.102 , pp. 839-849
    • Kim, J.S.1    Lee, S.2    Cho, S.J.3    Mhin, B.J.4    Structures, K.K.S.5
  • 37
    • 0001036167 scopus 로고    scopus 로고
    • Ab-initio total energy study of uncharged 2:1 clays and their interaction with water
    • Bridgeman, C. H.; Buckingham, A. D.; Skipper, N. T.; Payne, M. C. Ab-initio Total Energy Study of Uncharged 2:1 Clays and their Interaction with Water. Mol. Phys. 1996, 89 (3), 879-888.
    • (1996) Mol. Phys. , vol.89 , Issue.3 , pp. 879-888
    • Bridgeman, C.H.1    Buckingham, A.D.2    Skipper, N.T.3    Payne, M.C.4
  • 38
  • 39
    • 34548593455 scopus 로고    scopus 로고
    • An ab initio and classical molecular dynamics investigation of the structural and vibrational properties of talc and pyrophillite
    • Larentzos, J. P.; Greathouse, J. A.; Cygan, R. T. An ab initio and Classical Molecular Dynamics Investigation of the Structural and Vibrational Properties of Talc and Pyrophillite. J. Phys. Chem. C 2007, 111 (34), 12752-12759.
    • (2007) J. Phys. Chem. C , vol.111 , Issue.34 , pp. 12752-12759
    • Larentzos, J.P.1    Greathouse, J.A.2    Cygan, R.T.3
  • 40
    • 33744691386 scopus 로고
    • Ground state of the election gas by a stochastic method
    • Ceperley, D. M.; Alder, B. J. Ground State of the Election Gas by a Stochastic Method. Phvs. Rev. Lett. 1980, 45 (7), 566-569.
    • (1980) Phvs. Rev. Lett. , vol.45 , Issue.7 , pp. 566-569
    • Ceperley, D.M.1    Alder, B.J.2
  • 41
    • 0030265319 scopus 로고    scopus 로고
    • Relationship between infrared spectra and isomorphous substitution in smectities: A computer simulation study
    • Chatterjee, A.; Iwasaki, T.; Ebina, T.; Hayashi, H. Relationship Between Infrared Spectra and Isomorphous Substitution in Smectities: A Computer Simulation Study. J. Mol. Graphics 1996, 14, 302-305.
    • (1996) J. Mol. Graphics , vol.14 , pp. 302-305
    • Chatterjee, A.1    Iwasaki, T.2    Ebina, T.3    Hayashi, H.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.