Catalysis Modelling Group (CMG)

Publications


    2017


  1. L. Zhao,B. Pudasaini, A. Genest, J. D. Nobbs, C. H. Low, L. P. Stubbs, M. van Meurs, N. Rösch:
    Palladium-Catalyzed Hydroxycarbonylation of Pentenoic Acids. Computational and Experimental Studies on the Catalytic Selectivity, ACS Catalysis In print (2017)


  2. S. S. Laletina, M. I. Mamatkulov, E, A. Shor, V, V. Kaichev, A. Genest, I. V. Yudanov, N. Rösch:
    Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: DFT Calculations of Two Intersecting Trends, J. Phys. Chem. C 121, 17371-17377 (2017)
    DOI: 10.1021/acs.jpcc.7b05580


  3. T. Fjermestad, W. Li, A. Genest, G. Mestl, N. Rösch:
    Surface Reactivity of the Vanadium Phosphate Catalyst for the Oxidation of Methane, Top. Catal. In print (2017)
    DOI: 10.1007/s11244-017-0848-3


  4. Z.-J. Zhao, A. Genest, N. Rösch:
    Identification of Surface Species by Vibrational Normal Mode Analysis. A DFT Study, Surf. Sci. 664, 233-240 (2017)
    DOI: 10.1016/j.susc.2017.07.001


  5. B. Chen, A. Genest, A. Hühn, N. Rösch:
    Carboxylic Acid Formation by Hydroxyl Insertion into Acyl Moieties on Late Transition Metals Catal. Sci. Technol. In print (2017)
    DOI: 10.1039/C7CY00972K


  6. V. K. Markova, G. N. Vayssilov, A. Genest, N. Rösch:
    Ethene Hydrogenation on Zeolite-Supported Rhodium Clusters. A Mechanistic Study by Density Functional and Microkinetic Modeling Appl. Catal. A 543, 200-208 (2017)
    DOI: 10.1016/j.apcata.2017.06.036


  7. A. Kremleva, P. Aparicio, A. Genest, N. Rösch:
    Quantum Chemical Modeling of Tri-Mn-Substituted W-Based Keggin Polyoxoanions. Electrochim. Acta 231, 659-669 (2017)
    DOI: 10.1016/j.electacta.2017.02.046


  8. S. Dinda, C.-c. Chiu, A. Genest, N. Rösch:
    Evaluation of density functionals for elementary steps of selective oxidation reactions. Comp. Theor. Chem. 1101, 36-45 (2017)
    DOI:10.1016/j.comptc.2016.12.021.


  9. A. Govindasamy, V. Markova, A. Genest, N. Rösch:
    Ethene hydrogenation vs. dimerization over a faujasite-supported [Rh(C2H4)2] complex. A computational study of mechanism, Catal. Sci. Technol. 7, 102-113 (2017)
    DOI:10.1039/c6cy02147f.


  10. 2016


  11. V. Markova, G. Vayssilov, A. Genest, N. Rösch:
    Adsorption and transformations of ethene on hydrogenated rhodium clusters in faujasite-type zeolite. A computational study, Catal. Sci. Technol. 6, 1726-1736 (2016)
    DOI:10.1039/c5cy01589h.


  12. T. Soini, X. Ma, O. Akturk, S. Suthirakun, A. Genest, N. Rösch:
    Extending the cluster scaling technique to ruthenium clusters with hcp structures, Surf. Sci. 643, 156-163 (2016);
    DOI:10.1016/j.susc.2015.06.020.


  13. L. Moskaleva, C.-c. Chiu, A. Genest, N. Rösch:
    Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis Chem. Rec. 16, 1726-1736 (2016)
    DOI:10.1002/tcr.201600048.


  14. 2015

  15. X. Ma, A. Genest, L. Spanu, N. Rösch:
    Structures and vibrational frequencies of CO adsorbed on transition metals from calculations using the vdW-DF2 functional, Comput. Theor. Chem. 1069, 147-154 (2015);
    DOI:10.1016/j.comptc.2015.07.013.

  16. S. Dinda, A. Genest, N. Rösch:
    O2 Activation and Catalytic Alcohol Oxidation by Re Complexes with Redox-Active Ligands: A DFT Study of Mechanism, ACS Catal. 5 (8), 4869-4880 (2015);
    DOI:10.1021/acscatal.5b00509.

  17. A. V. Matveev, B. Li, N. Rösch:
    Uranyl Solvation by a Three-Dimensional Reference Interaction Site Model, J. Phys. Chem. A 119(32), 8702-8713 (2015);
    DOI:10.1021/acs.jpca.5b03712.

  18. C.-c. Chiu, T. Vogt, L. Zhao, A. Genest, N. Rösch:
    Structure and electronic properties of MoVO type mixed-metal oxides - a combined view by experiment and theory, Dalton Trans. 44, 13778-13796 (2015);
    DOI:10.1039/C5DT01694K.

  19. B. Li, A. V. Matveev, S. Krüger, N. Rösch:
    Uranyl solvation by a reference interaction site model, Comp. Theor. Chem. 1051, 151-160 (2015);
    DOI:10.1016/j.comptc.2014.10.032.

  20. T. M. Soini, X. Ma, O. Ü. Aktürk, S. Suthirakun, A. Genest, N. Rösch:
    Extending the cluster scaling technique to ruthenium clusters with hcp structures, Surf. Sci. (2015);
    DOI:10.1016/j.susc.2015.06.020 .

  21. T. M. Soini, A. Genest, N. Rösch:
    Assessment of Hybrid Density Functionals for the Adsorption of Carbon Monoxide on Platinum Model Clusters,J. Phys. Chem. A 119(17), 4051-4056 (2015);
    DOI:10.1021/acs.jpca.5b01803.

  22. C.-c. Chiu, A. Genest, A. Borgna, N. Rösch:
    C-O cleavage of aromatic oxygenates over ruthenium catalysts. A computational study of reactions at step sites, Phys. Chem. Chem. Phys. 17, 15324-15330 (2015);
    DOI:10.1039/C5CP01027F .

  23. V. K. Markova, G. N. Vayssilov, N. Rösch:
    Hydrogen Adsorption on Small Zeolite-Supported Rhodium Clusters. A Density Functional Study, J. Phys. Chem. C 119 (2), 1121-1129 (2015);
    DOI:10.1021/jp510842q.


    2014

  24. M. Shor, S. S. Laletina, E. A. Shor, V. A. Nasluzov, V. I. Bukhtiyarov, N. Rösch:
    Interaction of Silica-Supported Small Silver Clusters with Molecular Oxygen. A Computational Study, Surf. Sci. 630, 265-272 (2014);
    DOI:10.1016/j.susc.2014.08.022.

  25. C.-c. Chiu, A. Genest, A. Borgna, N. Rösch:
    Hydrodeoxygenation of Guaiacol over Ru(0001). A DFT Study, ACS Catal. 4 (11), 4178-4188 (2014);
    DOI:10.1021/cs500911j.

  26. S. Dinda, A. Govindasamy, A. Genest, N. Rösch:
    Modeling Catalytic Steps on Extra-Framework Metal Centers in Zeolites. A Case Study on Ethylene Dimerization, J. Phys. Chem. C 118 (43), 25077-25088 (2014);
    DOI:10.1021/jp508141q.

  27. Th. M. Soini, A. Genest, A. Nikodem, N. Rösch:
    Hybrid Density Functionals for Clusters of Late Transition Metals: Assessing Energetic and Structural Properties, J. Chem. Theor. Com 10 (10), 4408-4416 (2014);
    DOI:10.1021/ct500703q.

  28. J. A. Santana, S. Krüger, N. Rösch:
    Monolayer Nanoislands of Pt on Au and Cu: A Density Functional Study, J. Phys. Chem. C 118 (38), 22102-22110 (2014);
    DOI:10.1021/jp506819r.

  29. Th. M. Soini, N. Rösch:
    A DFT+Umol Model Study of the Self-Interaction Error in Standard Density Functional Calculations of Ni(CO)m, (m = 1.4), Theor. Chem. Acc. 133, 1561, 1-9 (2014);
    DOI: 10.1007/s00214-014-1561-y.

  30. A. Kremleva, T. Vogt, N. Rösch:
    Potassium-Exchanged Natrolite Under Pressure: Computational Study vs. Experiment J. Phys. Chem. C 118(38) 22030-22039 (2014);
    DOI:10.1021/jp505973r.

  31. S. Dinda, A. Govindasamy, A. Genest, N. Rösch:
    Modeling Catalytic Steps on Extra-Framework Metal Centers in Zeolites. A Case Study on Ethylene Dimerization, J. Phys. Chem. C published online;
    DOI: 10.1021/jp508141q.

  32. L.-L. Zhao, Ch.-Ch. Chiu, A. Genest, N. Rösch:
    DFT cluster model study of MoVO-type mixed-metal oxides, Comp. Theor. Chem.1045, 57-65 (2014);
    DOI: 10.1016/j.comptc.2014.06.016.

  33. R. Marchal, A. Genest, N. Rösch:
    Comment on "First-Principles-Based Embedded Atom Method for PdAu Nanoparticles", Phys. Rev. B 89, 157401 (2014);
    DOI: 10.1103/PhysRevB.89.157401.

  34. Y. Wu, A. Genest, N. Rösch:
    Does the Preferred Mechanism of a Catalytic Transformation Depend on the Density Functional? Ethylene Hydrosilylation by a Metal Complex as a Case Study, J. Phys. Chem. A 118, 3004-3013 (2014);
    DOI: 10.1021/jp5010677.

  35. Ch.-Ch. Chiu, G. N. Vayssilov, A. Genest, A. Borgna, N. Rösch:
    Predicting Adsorption Enthalpies on Silicalite and HZSM-5. A Benchmark Study on DFT Strategies Addressing Dispersion Interactions, J. Comp. Chem. 35, 809-819 (2014);
    DOI: 10.1002/jcc.23558.

  36. 2013

  37. R. Marchal, A. Genest, S. Krüger, N. Rösch:
    Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential, J. Phys. Chem. C 117, 21810-21812 (2013);
    DOI: 10.1021/jp4061686.

  38. Ch.-Ch. Chiu, A. Genest, N. Rösch:
    Formation of Propane in the Aqueous-Phase Processing of 1-Propanol over Platinum: A DFT Study, ChemCatChem. 5, 3299-3308 (2013);
    DOI: 10.1002/cctc.201300184.

  39. D. Basaran, A.Genest, J. A. Lercher, N. Rösch:
    Formation of CO2 and Ethane from Propionyl over Platinum: A Density Functional Theory Study, ACS Catalysis 3, 1730-1738 (2013);
    DOI: 10.1021/cs400204p.

  40. Z.-J. Zhao, L. V. Moskaleva, N. Rösch:
    Formation of n-Hexane from Methylcyclopentane via a Metallacyclobutane Intermediate at Step Sites of Pt Surfaces: Mechanism from First-Principles Calculations, J. Catal. 299, 146-149 (2013);
    DOI: 10.1016/j.jcat.2012.11.033

  41. Z.-J. Zhao, L. V. Moskaleva, N. Rösch:
    Ring-Opening Reactions of Methylcyclopentane over Metal (M = Pt, Rh, Ir and Pd) Catalysts. A Mechanistic Study from First-Principles Calculations, ACS Catalysis 3, 196-205 (2013); DOI: 10.1021/cs3005924.

  42. A. Nikodem, A. V. Matveev, B.-X. Zheng, N. Rösch:
    Efficient Two-Step Procedures for Locating Transition States of Surface Reactions, J. Chem. Theor. Comp. 9, 588-599 (2013);
    DOI: 10.1021/ct300728a.

  43. 2012

  44. Juan A. Santana, N. Rösch:
    Hydrogen Adsorption on and Spillover from Au- and Cu-Supported Pt3 and Pd3 Clusters: A Density Functional Study, Phys. Chem. Chem. Phys. 14, 16062-16069 (2012);
    DOI: 10.1039/c2cp43080k.

  45. W. A. Eger, A. Genest, B. Rieger, N. Rösch:
    Carbon Dioxide Insertion into Diamines. A Computational Study of Solvent Effects, ChemSusChem 10, 1967-1973 (2012);
    DOI: 10.1002/cssc.201200222.

  46. C.-R. Chang, Z.-J. Zhao, K. Köhler, A. Genest, J. Li, N. Rösch:
    Theoretical Investigations on Pd Leaching in CO Atmosphere, Catal. Sci. Tech. 2, 2238-2248 (2012);
    DOI: 10.1039/c2cy20441j.

  47. R. Koitz, Th. M. Soini, A. Genest, S. B. Trickey, N. Rösch:
    Scalable Properties of Metal Clusters: A Comparative Study of Modern Exchange-Correlation Functionals, J. Chem. Phys. 137, 034102, 1-9 (2012);
    DOI: 10.1063/1.4733670.

  48. V. Yudanov, A. Genest, S. Schauermann, H.-J. Freund, N. Rösch:
    Size-Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value, Nano Letters 12, 2134-2149 (2012);
    DOI: 10.1021/nl300515z.