from first principles PP-I-1

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ZEMLYANOV Dmitry YurievichPurdue University/Birck Nanotechnology CenterWest LafayetteUSAdzemlian@purdue.eduZHARKOV Igor VladimirovichInstitute of Problems of Chemical Physicsof the Russian Academy of SciencesChernogolovkaRussiaIgor.zharkov@phystech.eduZHOU Zhao-HuiState Key Laboratory of Physical Chemistryof Solid SurfacesXiamenChinazhzhou@xmu.edu.cnZLOTIN Sergey GrigorievichZelinsky Institute of Organic Chemistry RASMoscowRussiazlotin@ioc.ac.ruZOLOTAREV Yurii A.Institute of Molecular Genetics,Russian Academy of SciencesMoscowRussiazolya@img.ras.ruZRNČEVIĆ StankaFaculty of Chemical Engineering and TechnologyUniversity of ZagrebZagrebCroatiaszrnce@fkit.hr337
ContentPLENARY LECTURES ................................................................................................................................ 5PL-1 Bell A.T.Elucidating the Mechanism of Heterogeneously Catalyzed Reactionsthrough Combined Experimental and Theoretical Studies ......................................................................... 7PL-2 Parmon V.N.Thermodynamics of Operating Catalyst: Some Approaches and Findings ............................................... 8PL-3 Que L.,Jr.Bio-Inspired Hydrocarbon Oxidations by Nonheme Iron Catalysts .......................................................... 9PL-4 Fokin V.V.Catalysis & Complexity: From Mechanism to Function ............................................................................. 10PL-5 Kondratenko E.V.From Mechanistic and Kinetic Understanding of HeterogeneouslyCatalyzed Reactions to Tuning Catalysts Performance ............................................................................... 11KEYNOTE LECTURES ............................................................................................................................... 13KL-1 Van Santen R.A., Ghouri M.M.The Mechanism of the Fischer-Tropsch Reaction ........................................................................................ 15KL-2 Neyman K.M.Catalysis <strong>from</strong> First Principles:Is it Crucial to Account for the Effects of Nanostructuring? ...................................................................... 17KL-3 Konya T., Kobayashi D., Murayama T., Ueda W.Catalytic Oxidation Mechanism Based on the High-DimensionalStructure of Mo 3 VO x ....................................................................................................................................... 18KL-4 Murzin D.Yu.Mechanistic Aspects of Hydrogenation and Oxidation of Sugars ............................................................... 19KL-5 Rupprechter G.The “True” Explanation is Typically rather Simple .................................................................................... 20KL-6 Özensoy E.Understanding Thermal and Photocatalytic Chemical Routes for NO x Storageat the Molecular Level: From Advanced Realistic Catalysts to Planar Model Catalysts ......................... 21KL-7 Ananikov V.P.Transition-Metal-Catalyzed Carbon-Carbon and Carbon-HeteroatomBonds Formation in Organic Synthesis ......................................................................................................... 23KL-8 Costas M., Lloret-Fillol J., Prat I., Codolà Z., Gómez L., García-Bosch I.,Company A., Cussó O., Canta M., Ribas X., Font D.Selective Oxidation Catalysis with Non Porphyrinic Fe and Mn Complexes that SupportHigh Oxidation States ..................................................................................................................................... 25KL-9 Bryliakov K.P., Lyakin O.Y., Ottenbacher R.V., Talsi E.P.Active Species of Nonheme Iron- and Manganese-Catalyzed Oxidation ................................................... 26338
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CONFERENCE ORGANIZERS Boreskov Inst
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INTERNATIONAL ADVISORY BOARDHonorab
Page 8 and 9:
PL-1Elucidating the Mechanism of He
Page 10 and 11:
PL-3Bio-Inspired Hydrocarbon Oxidat
Page 12:
PL-5From Mechanistic and Kinetic Un
Page 16 and 17:
KL-1The Mechanism of the Fischer-Tr
Page 18 and 19:
KL-2Catalysis from First Principles
Page 20 and 21:
Mechanistic Aspects of Hydrogenatio
Page 22 and 23:
KL-6Understanding Thermal and Photo
Page 24 and 25:
KL-7Transition-Metal-Catalyzed Carb
Page 26 and 27:
KL-8Selective Oxidation Catalysis w
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ORAL PRESENTATIONSSection I. Cataly
Page 31 and 32:
OP-I-2Computational Insights into A
Page 33 and 34:
OP-I-4Theoretical Insight on Cataly
Page 35 and 36:
OP-I-6Self-Induced Electric Fields
Page 37 and 38:
OP-II-1Direct Synthesis of Dimethyl
Page 39 and 40:
OP-II-3Mechanism for the Reduction
Page 41 and 42:
OP-II-5Mechanisms of Catalytic Reac
Page 43 and 44:
OP-II-7Catalytic Conversion of Phen
Page 45 and 46:
OP-III-1Mechanism of CH 4 Dry Refor
Page 47 and 48:
OP-III-3Sulphur Ageing Mechanisms o
Page 49 and 50:
OP-III-5Effect of Carbonization on
Page 51 and 52:
OP-III-7A Single Model of Oscillati
Page 53 and 54:
OP-III-9In Situ X-ray Studies of Mo
Page 55 and 56:
OP-III-11Decomposition and Oxidatio
Page 57 and 58:
OP-III-13Heterogeneous Hydrogenatio
Page 59 and 60:
OP-III-15Mechanistic Studies on the
Page 61 and 62:
OP-III-17Catalysis of Organic React
Page 63 and 64:
OP-III-19Comparative Studies of Pd,
Page 65 and 66:
OP-III-20Reactivity of Methoxy Spec
Page 67 and 68:
OP-III-22Dehydration of Glycerol ov
Page 69 and 70:
OP-III-24Catalytic Purification of
Page 71 and 72:
OP-III-26Influence of the Hydrogen
Page 73 and 74:
OP-III-28Mechanism of Low-Temperatu
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OP-III-30Mechanistic and Kinetic St
Page 77 and 78:
OP-III-32Solid State Isotope Exchan
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OP-IV-2Deoxygenation of Biomass-Der
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OP-IV-4Ketonization of Valeric Acid
Page 83 and 84:
OP-IV-520 ºC but its selectivity i
Page 85 and 86:
OP-V-2Reaction Mechanism of Selecti
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OP-V-4Design of the Nanocrystalline
Page 89 and 90:
OY-II-1The Role of Monovalent Nicke
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OY-II-3Highly Efficient, Regioselec
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OY-II-5Radical Processes Catalysed
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OY-III-1Methane Activation and Conv
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OY-III-3Unusually Active Nanostruct
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OY-III-5Studying the Influence of P
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OY-III-7Bimetallic Catalysts of Sel
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OY-IV-1Modeling of Associated Petro
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OY-IV-3Biomass Derived Lignan Hydro
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OY-IV-5Could Calcination Temperatur
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OY-IV-7Novel Catalysts for Bio-Fuel
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OY-V-2Ultrasonically Designed Metal
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OY-V-4Cu-Cr 2 O 3 -Al 2 O 3 Catalys
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PP-I-1Discrimination between Reacti
Page 118 and 119:
PP-I-2Mechanism of H 2 O 2 Synthesi
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PP-I-4Oxidation of Allyl Complexes
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Computer Construction of Kinetic Mo
Page 124 and 125:
PP-I-7On the Role of Energy Distrib
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PP-I-9Quantum Chemical Study of C-H
Page 128 and 129:
PP-I-11Catalytic Transformations Du
Page 130 and 131:
PP-I-13Quantum-Chemical Investigati
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PP-II-1New Bis(imino)pyridine Nicke
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PP-II-2References:[1] Bagrii E.I. /
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PP-II-4A Role of Hydroxyl Group in
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PP-II-6Water-Gas Shift Reaction Cat
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PP-II-8The Mechanism of the Control
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PP-II-10Metal Depended Regioselecti
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PP-II-12Preparation of Ionic Liquid
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PP-II-14Kinetic Schemes Evaluation
Page 148 and 149:
PP-II-16Clean Synthesis of Adipic A
Page 150 and 151:
Nickel-Mediated Cross-Coupling of A
Page 152 and 153:
PP-II-20A New Nitrogen-Containing D
Page 154 and 155:
PP-III-2Investigation of Mechanism
Page 156 and 157:
PP-III-4The Mechanism of the Reacti
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PP-III-6Liquid-Phase Oxidation of H
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PP-III-8New Silica-Alumina Supports
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PP-III-10Selectivity Control of Pai
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PP-III-12Spectral and Catalytic Stu
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PP-III-14Oscillatory Behaviour duri
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PP-III-16Formation of Active Sites
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PP-II-18Preparation and Characteriz
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PP-III-20Ni-Based Catalysts for Ref
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PP-III-21the reaction mixture is 45
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PP-III-23Structure and Catalytic Ac
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PP-III-25Carbon Nanotube Synthesis
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PP-III-27Oxygen Isotope Exchange an
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PP-III-29Supercritical Fluid - CO 2
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PP-III-31Variation of Surface and T
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PP-III-33A Theoretical and Experime
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PP-III-35Reactivity of Ni and Co Hy
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PP-III-37Influence of the Electroni
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PP-III-39Nature of Low Bond Oxygen
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PP-III-41Resistance towards Sinteri
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PP-III-42varied in a range of 30-65
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PP-III-44Rationalisation of the Cat
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PP-III-46On Different Polarization
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PP-III-48Nanosize Catalysis New Nan
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PP-III-50Peculiarities of Partial O
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PP-III-51as it takes place for HDS.
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PP-III-53Mechanism of Мethanol Ste
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PP-III-55Diffusive Model of Isoamyl
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PP-III-57Mechanism of Propane Dehyd
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PP-III-59Catalytic CO Oxidation ove
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PP-III-61Binary Oxides of Transitio
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PP-III-62total oxidation. Thus, cat
Page 220 and 221:
PP-III-65Physical-Chemical Properti
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PP-III-67Study of Mechanism of Benz
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PP-III-69Investigation of the Mecha
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PP-III-70Results and discussion - T
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PP-III-72Conversion of Methanol to
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PP-III-74MCP Transformation on Rh-M
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PP-III-75domain the ZrO 2 -15%Y 2 O
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PP-III-77Mechanisms of Heterogeneou
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PP-III-78Kinetic Regularities of 1-
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PP-III-80Enantioselective Hydrogena
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PP-III-82New Capabilities for XPS S
Page 242 and 243:
PP-III-84Catalytic Reaction Dynamic
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PP-III-86FTIR Study of Adsorption a
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PP-III-88A DFT Study of Electronic
Page 248 and 249:
PP-III-90Features of the Alcohols
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PP-III-91Direct Synthesis of Hetero
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PP-III-92shown that at supporting o
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Effect of Dopants upon the Acidic P
Page 256 and 257:
PP-III-96Mathematical Modelling of
Page 258 and 259:
PP-III-98Different Catalytic Activi
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PP-III-100Impact of Activation Cond
Page 262 and 263:
PP-III-101Study of the Hydrogen/Iro
Page 264 and 265:
PP-III-103Results of Thermodynamic
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PP-III-105Oligomerization of Ethyle
Page 268 and 269:
PP-III-107Identification of Surface
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PP-III-109High Active Sulfate-Doppe
Page 272 and 273:
PP-III-111Cluster Modeling of Metal
Page 274 and 275:
PP-III-113Features of the Mechanism
Page 276 and 277:
PP-III-115Phenol Oxydation by PP-CW
Page 278 and 279:
PP-III-117Pt /Modified Kaolinite in
Page 280 and 281:
PP-III-118Modification of Heterogen
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Studing the Routes of Hydrocarbon O
Page 284 and 285:
PP-III-122The Mechanism of Methanol
Page 286 and 287:
PP-IV-1The Promoting Effect of Rare
Page 288 and 289: PP-IV-3Mechanistic Aspects of Catal
Page 290 and 291: Steam Reforming of Bioethanol over
Page 292 and 293: PP-IV-7Effect of Medium on Hemin Ox
Page 294 and 295: PP-IV-9Hydrocracking and Hydroisome
Page 296 and 297: PP-IV-11Conversion of Aspen-Wood an
Page 298 and 299: PP-IV-13Ion Exchange Resin Immobili
Page 300 and 301: PP-IV-15Comparative Study of Oxidat
Page 302 and 303: PP-IV-16case unsaturated hydrocarbo
Page 304 and 305: PP-IV-18H 2 S Purification from Bio
Page 306 and 307: PP-IV-20Effect of Cu-Catalyst Based
Page 308 and 309: PP-IV-22H 2 -Least Approaches for D
Page 310 and 311: PP-IV-24Combined Methods for Mono-,
Page 312 and 313: PP-V-2Oxygen Exchange and Degradati
Page 314 and 315: PP-V-4Efficient Photocatalytic Deco
Page 316 and 317: PP-V-6Supercritical Fluids as Solve
Page 318 and 319: PP-V-8Production of Highly Active D
Page 320 and 321: PP-V-10Electrocatalysis in Ionic Li
Page 322 and 323: PP-V-12Study of Free Charge Carrier
Page 324 and 325: PP-V-14Catalytic Decomposition of H
Page 326 and 327: List ofparticipantsABU BIEH Moursi
Page 328 and 329: CHOLACH AlexanderBoreskov Institute
Page 330 and 331: IVANCHEV Sergey StepanovichSt. Pete
Page 332 and 333: MALENGREAUX Charline MarieLaboratoi
Page 334 and 335: OLLÁR TamásCentre of Energy Resea
Page 336 and 337: SMIRNOV Mikhail Yu.Boreskov Institu
Page 340 and 341: ORAL PRESENTATIONS ................
Page 342 and 343: OP-III-14 Palma V., Castaldo F., Ci
Page 344 and 345: Section of the young scientistsOY-I
Page 346 and 347: PP-I-7 Molinari E., Tomellini M.On
Page 348 and 349: PP-III-3 Аliyev А.М., Mаmmadov
Page 350 and 351: PP-III-33 Goula M.A., Bereketidou O
Page 352 and 353: PP-III-66 Martirena M., Simonetti S
Page 354 and 355: PP-III-97 Serov Y.M., Sheshko T.F.S
Page 356 and 357: PP-IV-4 Deliy I.V., Bukhtiyarova G.
Page 358: PP-V-9 Manea F., Baciu A., Pop A.,
Page 362: Ведущая газоперера
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from first principles PP-I-1

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