메뉴 건너뛰기




Volumn 119, Issue 19, 2015, Pages 10417-10426

Group additivity and modified linear scaling relations for estimating surface thermochemistry on transition metal surfaces: Application to furanics

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ATOMS; BINDING ENERGY; ETHYLENE; GAS ADSORPTION; THERMOCHEMISTRY; TRANSITION METALS; UNSATURATED COMPOUNDS;

EID: 84929358982     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b01696     Document Type: Article
Times cited : (31)

References (40)
  • 1
    • 84870937578 scopus 로고    scopus 로고
    • DFT Study of Furfural Conversion to Furan, Furfuryl Alcohol, and 2-Methylfuran on Pd(111)
    • Vorotnikov, V.; Mpourmpakis, G.; Vlachos, D. G. DFT Study of Furfural Conversion to Furan, Furfuryl Alcohol, and 2-Methylfuran on Pd(111) ACS Catal. 2012, 2 (12) 2496-2504
    • (2012) ACS Catal. , vol.2 , Issue.12 , pp. 2496-2504
    • Vorotnikov, V.1    Mpourmpakis, G.2    Vlachos, D.G.3
  • 2
    • 84905251299 scopus 로고    scopus 로고
    • Group Additivity for Estimating Thermochemical Properties of Furanic Compounds on Pd(111)
    • Vorotnikov, V.; Wang, S.; Vlachos, D. G. Group Additivity for Estimating Thermochemical Properties of Furanic Compounds on Pd(111) Ind. Eng. Chem. Res. 2014, 53 (30) 11929-11938
    • (2014) Ind. Eng. Chem. Res. , vol.53 , Issue.30 , pp. 11929-11938
    • Vorotnikov, V.1    Wang, S.2    Vlachos, D.G.3
  • 3
    • 11744252033 scopus 로고
    • Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties
    • Benson, S. W.; Buss, J. H. Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties J. Chem. Phys. 1958, 29 (3) 546-572
    • (1958) J. Chem. Phys. , vol.29 , Issue.3 , pp. 546-572
    • Benson, S.W.1    Buss, J.H.2
  • 4
    • 0034654453 scopus 로고    scopus 로고
    • Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CHn-M(CH3)M with n = 1, 2, 3 and M ≤ n on Pt, Ir, Os, Pd, Rh, and Ru. J.
    • Kua, J.; Faglioni, F.; Goddard, W. A. Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CHn-M(CH3)M n = 1, 2, 3 and M ≤ n on Pt, Ir, Os, Pd, Rh, and Ru. J. Am. Chem. Soc. 2000, 122 (10), 2309-2321
    • (2000) Am. Chem. Soc. , vol.122 , Issue.10 , pp. 2309-2321
    • Kua, J.1    Faglioni, F.2    Goddard, W.A.3
  • 5
    • 84855990607 scopus 로고    scopus 로고
    • Adsorption of Acid, Ester, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates Via DFT-Based Group Additivity Methods
    • Salciccioli, M.; Edie, S. M.; Vlachos, D. G. Adsorption of Acid, Ester, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates Via DFT-Based Group Additivity Methods J. Phys. Chem. C 2012, 116 (2) 1873-1886
    • (2012) J. Phys. Chem. C , vol.116 , Issue.2 , pp. 1873-1886
    • Salciccioli, M.1    Edie, S.M.2    Vlachos, D.G.3
  • 6
    • 78649541815 scopus 로고    scopus 로고
    • Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals
    • Salciccioli, M.; Chen, Y.; Vlachos, D. G. Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals J. Phys. Chem. C 2010, 114 (47) 20155-20166
    • (2010) J. Phys. Chem. C , vol.114 , Issue.47 , pp. 20155-20166
    • Salciccioli, M.1    Chen, Y.2    Vlachos, D.G.3
  • 7
    • 80053923012 scopus 로고    scopus 로고
    • Decomposition Pathways of Glycerol Via C-H, O-H, and C-C Bond Scission on Pt(111): A Density Functional Theory Study
    • Liu, B.; Greeley, J. Decomposition Pathways of Glycerol Via C-H, O-H, and C-C Bond Scission on Pt(111): A Density Functional Theory Study J. Phys. Chem. C 2011, 115 (40) 19702-19709
    • (2011) J. Phys. Chem. C , vol.115 , Issue.40 , pp. 19702-19709
    • Liu, B.1    Greeley, J.2
  • 8
    • 84866142284 scopus 로고    scopus 로고
    • Density Functional Theory Study of Selectivity Considerations for C-C Versus C-O Bond Scission in Glycerol Decomposition on Pt(111)
    • Liu, B.; Greeley, J. Density Functional Theory Study of Selectivity Considerations for C-C Versus C-O Bond Scission in Glycerol Decomposition on Pt(111) Top. Catal. 2012, 55 (5-6) 280-289
    • (2012) Top. Catal. , vol.55 , Issue.56 , pp. 280-289
    • Liu, B.1    Greeley, J.2
  • 10
    • 43049099013 scopus 로고    scopus 로고
    • Using Scaling Relations to Understand Trends in the Catalytic Activity of Transition Metals
    • Jones, G.; Bligaard, T.; Abild-Pedersen, F.; Nørskov, J. K. Using Scaling Relations to Understand Trends in the Catalytic Activity of Transition Metals J. Phys.: Condens. Matter 2008, 20 (6) 064239
    • (2008) J. Phys.: Condens. Matter , vol.20 , Issue.6 , pp. 064239
    • Jones, G.1    Bligaard, T.2    Abild-Pedersen, F.3    Nørskov, J.K.4
  • 11
    • 69949179566 scopus 로고    scopus 로고
    • Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted-Evans-Polanyi Relations
    • Ferrin, P.; Simonetti, D.; Kandoi, S.; Kunkes, E.; Dumesic, J. A.; Nørskov, J. K.; Mavrikakis, M. Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted-Evans-Polanyi Relations J. Am. Chem. Soc. 2009, 131 (16) 5809-5815
    • (2009) J. Am. Chem. Soc. , vol.131 , Issue.16 , pp. 5809-5815
    • Ferrin, P.1    Simonetti, D.2    Kandoi, S.3    Kunkes, E.4    Dumesic, J.A.5    Nørskov, J.K.6    Mavrikakis, M.7
  • 12
    • 84875840428 scopus 로고    scopus 로고
    • A Density Functional Theory Analysis of Trends in Glycerol Decomposition on Close-Packed Transition Metal Surfaces
    • Liu, B.; Greeley, J. A Density Functional Theory Analysis of Trends in Glycerol Decomposition on Close-Packed Transition Metal Surfaces Phys. Chem. Chem. Phys. 2013, 15 (17) 6475-6485
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , Issue.17 , pp. 6475-6485
    • Liu, B.1    Greeley, J.2
  • 13
    • 84894032082 scopus 로고    scopus 로고
    • Effects of Van Der Waals Density Functional Corrections on Trends in Furfural Adsorption and Hydrogenation on Close-Packed Transition Metal Surfaces
    • Liu, B.; Cheng, L.; Curtiss, L.; Greeley, J. Effects of Van Der Waals Density Functional Corrections on Trends in Furfural Adsorption and Hydrogenation on Close-Packed Transition Metal Surfaces Surf. Sci. 2014, 622 (0) 51-59
    • (2014) Surf. Sci. , vol.622 , pp. 51-59
    • Liu, B.1    Cheng, L.2    Curtiss, L.3    Greeley, J.4
  • 14
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
    • Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15
    • Kresse, G.1    Furthmüller, J.2
  • 15
    • 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
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 16
    • 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, 3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 17
    • 77951680464 scopus 로고    scopus 로고
    • A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
    • Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu. J. Chem. Phys. 2010, 132 (15).
    • (2010) J. Chem. Phys. , vol.132 , Issue.15
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 18
    • 25744460922 scopus 로고
    • Projector Augmented-Wave Method
    • Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 19
    • 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
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 20
    • 1842816907 scopus 로고
    • Special Points for Brillouin-Zone Integrations
    • Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13 (12) 5188-5192
    • (1976) Phys. Rev. B , vol.13 , Issue.12 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 21
    • 25044437775 scopus 로고
    • Improved Tetrahedron Method for Brillouin-Zone Integrations
    • Blochl, P. E.; Jepsen, O.; Andersen, O. K. Improved Tetrahedron Method for Brillouin-Zone Integrations Phys. Rev. B 1994, 49 (23) 16223-16233
    • (1994) Phys. Rev. B , vol.49 , Issue.23 , pp. 16223-16233
    • Blochl, P.E.1    Jepsen, O.2    Andersen, O.K.3
  • 22
    • 0000311055 scopus 로고
    • The Compressibility of Media under Extreme Pressures
    • Murnaghan, F. D. The Compressibility of Media under Extreme Pressures Proc. Natl. Acad. Sci. U.S.A. 1944, 30, 244-247
    • (1944) Proc. Natl. Acad. Sci. U.S.A. , vol.30 , pp. 244-247
    • Murnaghan, F.D.1
  • 23
    • 36149027186 scopus 로고
    • Finite Elastic Strain of Cubic Crystals
    • Birch, F. Finite Elastic Strain of Cubic Crystals Phys. Rev. 1947, 71 (11) 809-824
    • (1947) Phys. Rev. , vol.71 , Issue.11 , pp. 809-824
    • Birch, F.1
  • 24
    • 84986524957 scopus 로고
    • Convergence Acceleration of Iterative Sequences - the Case of Scf Iteration
    • Pulay, P. Convergence Acceleration of Iterative Sequences-the Case of Scf Iteration Chem. Phys. Lett. 1980, 73 (2) 393-398
    • (1980) Chem. Phys. Lett. , vol.73 , Issue.2 , pp. 393-398
    • Pulay, P.1
  • 25
    • 84907681690 scopus 로고    scopus 로고
    • Effects of Thiol Modifiers on the Kinetics of Furfural Hydrogenation over Pd Catalysts
    • Pang, S. H.; Schoenbaum, C. A.; Schwartz, D. K.; Medlin, J. W. Effects of Thiol Modifiers on the Kinetics of Furfural Hydrogenation over Pd Catalysts ACS Catal. 2014, 4 (9) 3123-3131
    • (2014) ACS Catal. , vol.4 , Issue.9 , pp. 3123-3131
    • Pang, S.H.1    Schoenbaum, C.A.2    Schwartz, D.K.3    Medlin, J.W.4
  • 26
    • 84905033204 scopus 로고    scopus 로고
    • Theoretical and Experimental Studies of the Adsorption Geometry and Reaction Pathways of Furfural over Feni Bimetallic Model Surfaces and Supported Catalysts
    • Yu, W.; Xiong, K.; Ji, N.; Porosoff, M. D.; Chen, J. G. Theoretical and Experimental Studies of the Adsorption Geometry and Reaction Pathways of Furfural over Feni Bimetallic Model Surfaces and Supported Catalysts J. Catal. 2014, 317 (0) 253-262
    • (2014) J. Catal. , vol.317 , pp. 253-262
    • Yu, W.1    Xiong, K.2    Ji, N.3    Porosoff, M.D.4    Chen, J.G.5
  • 27
    • 78650170788 scopus 로고    scopus 로고
    • Kinetics and Mechanism of Hydrogenation of Furfural on Cu/Sio2 Catalysts
    • Sitthisa, S.; Sooknoi, T.; Ma, Y.; Balbuena, P. B.; Resasco, D. E. Kinetics and Mechanism of Hydrogenation of Furfural on Cu/Sio2 Catalysts J. Catal. 2011, 277 (1) 1-13
    • (2011) J. Catal. , vol.277 , Issue.1 , pp. 1-13
    • Sitthisa, S.1    Sooknoi, T.2    Ma, Y.3    Balbuena, P.B.4    Resasco, D.E.5
  • 28
    • 80055000206 scopus 로고    scopus 로고
    • Selective Conversion of Furfural to Methylfuran over Silica-Supported Nife Bimetallic Catalysts
    • Sitthisa, S.; An, W.; Resasco, D. E. Selective Conversion of Furfural to Methylfuran over Silica-Supported Nife Bimetallic Catalysts J. Catal. 2011, 284 (1) 90-101
    • (2011) J. Catal. , vol.284 , Issue.1 , pp. 90-101
    • Sitthisa, S.1    An, W.2    Resasco, D.E.3
  • 29
    • 84927917010 scopus 로고    scopus 로고
    • Coverage-Induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111)
    • Wang, S.; Vorotnikov, V.; Vlachos, D. G. Coverage-Induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111) ACS Catal. 2014, 5 (1) 104-112
    • (2014) ACS Catal. , vol.5 , Issue.1 , pp. 104-112
    • Wang, S.1    Vorotnikov, V.2    Vlachos, D.G.3
  • 30
    • 79958866036 scopus 로고    scopus 로고
    • Hydrodeoxygenation of Furfural over Supported Metal Catalysts: A Comparative Study of Cu, Pd and Ni
    • Sitthisa, S.; Resasco, D. Hydrodeoxygenation of Furfural over Supported Metal Catalysts: A Comparative Study of Cu, Pd and Ni Catal. Lett. 2011, 141 (6) 784-791
    • (2011) Catal. Lett. , vol.141 , Issue.6 , pp. 784-791
    • Sitthisa, S.1    Resasco, D.2
  • 31
    • 79955475826 scopus 로고    scopus 로고
    • Conversion of Furfural and 2-Methylpentanal on Pd/SiO2 and Pd-Cu/SiO2 Catalysts
    • Sitthisa, S.; Pham, T.; Prasomsri, T.; Sooknoi, T.; Mallinson, R. G.; Resasco, D. E. Conversion of Furfural and 2-Methylpentanal on Pd/SiO2 and Pd-Cu/SiO2 Catalysts J. Catal. 2011, 280 (1) 17-27
    • (2011) J. Catal. , vol.280 , Issue.1 , pp. 17-27
    • Sitthisa, S.1    Pham, T.2    Prasomsri, T.3    Sooknoi, T.4    Mallinson, R.G.5    Resasco, D.E.6
  • 32
    • 80053913911 scopus 로고    scopus 로고
    • Adsorption and Reaction of Furfural and Furfuryl Alcohol on Pd(111): Unique Reaction Pathways for Multifunctional Reagents
    • Pang, S. H.; Medlin, J. W. Adsorption and Reaction of Furfural and Furfuryl Alcohol on Pd(111): Unique Reaction Pathways for Multifunctional Reagents ACS Catal. 2011, 1272-1283
    • (2011) ACS Catal. , pp. 1272-1283
    • Pang, S.H.1    Medlin, J.W.2
  • 33
    • 84879893923 scopus 로고    scopus 로고
    • Production of Dimethylfuran from Hydroxymethylfurfural through Catalytic Transfer Hydrogenation with Ruthenium Supported on Carbon
    • Jae, J.; Zheng, W.; Lobo, R. F.; Vlachos, D. G. Production of Dimethylfuran from Hydroxymethylfurfural through Catalytic Transfer Hydrogenation with Ruthenium Supported on Carbon ChemSusChem 2013, 6 (7) 1158-1162
    • (2013) ChemSusChem , vol.6 , Issue.7 , pp. 1158-1162
    • Jae, J.1    Zheng, W.2    Lobo, R.F.3    Vlachos, D.G.4
  • 34
    • 84894435321 scopus 로고    scopus 로고
    • Platinum-Cobalt Bimetallic Nanoparticles in Hollow Carbon Nanospheres for Hydrogenolysis of 5-Hydroxymethylfurfural
    • Wang, G.-H.; Hilgert, J.; Richter, F. H.; Wang, F.; Bongard, H.-J.; Spliethoff, B.; Weidenthaler, C.; Schüth, F. Platinum-Cobalt Bimetallic Nanoparticles in Hollow Carbon Nanospheres for Hydrogenolysis of 5-Hydroxymethylfurfural Nat. Mater. 2014, 13 (3) 293-300
    • (2014) Nat. Mater. , vol.13 , Issue.3 , pp. 293-300
    • Wang, G.-H.1    Hilgert, J.2    Richter, F.H.3    Wang, F.4    Bongard, H.-J.5    Spliethoff, B.6    Weidenthaler, C.7    Schüth, F.8
  • 35
    • 84896784877 scopus 로고    scopus 로고
    • Insight into the Description of Van Der Waals Forces for Benzene Adsorption on Transition Metal (111) Surfaces
    • Carrasco, J.; Liu, W.; Michaelides, A.; Tkatchenko, A. Insight into the Description of Van Der Waals Forces for Benzene Adsorption on Transition Metal (111) Surfaces. J. Chem. Phys. 2014, 140 (8), -.
    • (2014) J. Chem. Phys. , vol.140 , Issue.8
    • Carrasco, J.1    Liu, W.2    Michaelides, A.3    Tkatchenko, A.4
  • 36
    • 77953607324 scopus 로고    scopus 로고
    • Adsorption of Small Aromatic Molecules on the (111) Surfaces of Noble Metals: A Density Functional Theory Study with Semiempirical Corrections for Dispersion Effects
    • Tonigold, K.; Gross, A. Adsorption of Small Aromatic Molecules on the (111) Surfaces of Noble Metals: A Density Functional Theory Study with Semiempirical Corrections for Dispersion Effects J. Chem. Phys. 2010, 132, 22
    • (2010) J. Chem. Phys. , vol.132 , pp. 22
    • Tonigold, K.1    Gross, A.2
  • 37
    • 35548932867 scopus 로고    scopus 로고
    • Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype
    • Sony, P.; Puschnig, P.; Nabok, D.; Ambrosch-Draxl, C. Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype Phys. Rev. Lett. 2007, 99 (17) 176401
    • (2007) Phys. Rev. Lett. , vol.99 , Issue.17 , pp. 176401
    • Sony, P.1    Puschnig, P.2    Nabok, D.3    Ambrosch-Draxl, C.4
  • 38
    • 80054899737 scopus 로고    scopus 로고
    • Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces
    • Jones, G.; Studt, F.; Abild-Pedersen, F.; Nørskov, J. K.; Bligaard, T. Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces Chem. Eng. Sci. 2011, 66 (24) 6318-6323
    • (2011) Chem. Eng. Sci. , vol.66 , Issue.24 , pp. 6318-6323
    • Jones, G.1    Studt, F.2    Abild-Pedersen, F.3    Nørskov, J.K.4    Bligaard, T.5
  • 40
    • 84927917010 scopus 로고    scopus 로고
    • Coverage-Induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111)
    • Wang, S.; Vorotnikov, V.; Vlachos, D. G. Coverage-Induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111) ACS Catal. 2014, 104-112
    • (2014) ACS Catal. , pp. 104-112
    • Wang, S.1    Vorotnikov, V.2    Vlachos, D.G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.