from first principles PP-I-1

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FINANCIAL SU<strong>PP</strong>ORT:Russian Foundation for Basic Research, MoscowOfficial Conference sponsor:SIBUR HoldingBRUKER LtdReolgrade Service LtdDonau lab MoscowPromenergolab LtdInformation Supports, Journals:«Kinetics and Catalysis»,«Catalysis in Industry»,«Supercritical Fluids: Theory and Practice»,«World of Oil Products. Bulletin of Oil Companies»
INTERNATIONAL ADVISORY BOARDHonorable chairs: Valentin N. Parmon,Boreskov Institute of Catalysis SB RAS, Novosibirsk, RussiaValery V. Lunin,Moscow Lomonosov State University, Moscow, RussiaAlexis T. Bell University of California, Berkeley, USAManfred Bochmann University of East Anglia, Norwich, UKGabriele Centi European Research Institute of Catalysis, Messina, ItalyMichel Lacroix IRC-CNRS, Villeurbanne cedex, FranceCan LiDalian Institute of Chemical Physics ChAS, Dalian, ChinaIlya I. Moiseev Kurnakov Institute of General and Inorganic Chemistry RAS,Moscow, RussiaDmitry Yu. Murzin Åbo Akademi University, Turku, FinlandSaim Ozkar Middle East Technical University, Ankara, TurkeyMiquel A. Pericàs Institute of Chemical Research of Catalonia, SpainNotker Rösch Technical University München, Garching, GermanyPhilippe Sautet University of Lyon, Lyon, FranceRobert Schlögl Fritz-Haber Institute of the Max Planck Society, Berlin, GermanyMark V. Tsodikov Topchiev Institute of Petrochemical Synthesis RAS, Moscow, RussiaWataru Ueda Catalysis Research Center, Hokkaido University, Sapporo, JapanBert Weckhuysen Netherlands Institute for Catalysis Research, Utrecht, The NetherlandsSCIENTIFIC COMMITTEEChairman: V.I. Bukhtiyarov,Boreskov Institute of Catalysis SB RAS, Novosibirsk, RussiaK.P. Bryliakov Boreskov Institute of Catalysis SB RAS, Novosibirsk, RussiaV. Cortés Corberán Instituto de Catalisis y Petroleoquimica, CSIC, Madrid, SpainA.V. Garabadzhiu Saint-Petersburg State Institute of Technology, St. Petersburg, RussiaV.V. Kaichev Boreskov Institute of Catalysis SB RAS, Novosibirsk, RussiaA. Knop-Gericke Fritz-Haber Institute of the Max-Planck Society, Berlin, GermanyA.Y. Khodakov Unité de Catalyse et de Chimie du Solide, Villeneuve, FranceV.A. Likholobov Institute of Hydrocarbons Processing SB RAS, Omsk, RussiaE.S. Lokteva Lomonosov Moscow State University, Moscow, RussiaA.L. Maksimov Topchiev Institute of Petrochemical Synthesis RAS, Moscow, RussiaM.Yu. Sinev Semenov Institute of Chemical Physics RAS, Moscow, RussiaA.Yu. Stakheev Zelinsky Institute of Organic Chemistry, RAS, Moscow, RussiaORGANIZING COMMITTEEChairman: V.I. Bukhtiyarov, Boreskov Institute of Catalysis, SB RAS, Novosibirsk, RussiaSecretary: L.Ya. Startseva, Boreskov Institute of Catalysis, SB RAS, Novosibirsk, RussiaMembers:A.K. Khudoroshkov, E.A. Kozlova, N.S. KrylovaBoreskov Institute of Catalysis, SB RAS,Novosibirsk, RussiaG.V. Kozlov St. Petersburg State Institute of Technology, St. Petersburg, RussiaT.F. Pimenova, E.A. Tropp St. Petersburg Scientific Center RAS, St. PetersburgO.V. TurovaZelinsky Institute of Organic Chemistry, RAS, Moscow, Russia
Page 3: CONFERENCE ORGANIZERS Boreskov Inst
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
Page 28: 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
Page 75 and 76:
OP-III-30Mechanistic and Kinetic St
Page 77 and 78:
OP-III-32Solid State Isotope Exchan
Page 79 and 80:
OP-IV-2Deoxygenation of Biomass-Der
Page 81 and 82:
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
Page 87 and 88:
OP-V-4Design of the Nanocrystalline
Page 89 and 90:
OY-II-1The Role of Monovalent Nicke
Page 91 and 92:
OY-II-3Highly Efficient, Regioselec
Page 93 and 94:
OY-II-5Radical Processes Catalysed
Page 95 and 96:
OY-III-1Methane Activation and Conv
Page 97 and 98:
OY-III-3Unusually Active Nanostruct
Page 99 and 100:
OY-III-5Studying the Influence of P
Page 101 and 102:
OY-III-7Bimetallic Catalysts of Sel
Page 103 and 104:
OY-IV-1Modeling of Associated Petro
Page 105 and 106:
OY-IV-3Biomass Derived Lignan Hydro
Page 107 and 108:
OY-IV-5Could Calcination Temperatur
Page 109 and 110:
OY-IV-7Novel Catalysts for Bio-Fuel
Page 111 and 112:
OY-V-2Ultrasonically Designed Metal
Page 113 and 114:
OY-V-4Cu-Cr 2 O 3 -Al 2 O 3 Catalys
Page 116 and 117:
PP-I-1Discrimination between Reacti
Page 118 and 119:
PP-I-2Mechanism of H 2 O 2 Synthesi
Page 120 and 121:
PP-I-4Oxidation of Allyl Complexes
Page 122 and 123:
Computer Construction of Kinetic Mo
Page 124 and 125:
PP-I-7On the Role of Energy Distrib
Page 126 and 127:
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
Page 132 and 133:
PP-II-1New Bis(imino)pyridine Nicke
Page 134 and 135:
PP-II-2References:[1] Bagrii E.I. /
Page 136 and 137:
PP-II-4A Role of Hydroxyl Group in
Page 138 and 139:
PP-II-6Water-Gas Shift Reaction Cat
Page 140 and 141:
PP-II-8The Mechanism of the Control
Page 142 and 143:
PP-II-10Metal Depended Regioselecti
Page 144 and 145:
PP-II-12Preparation of Ionic Liquid
Page 146 and 147:
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
Page 158 and 159:
PP-III-6Liquid-Phase Oxidation of H
Page 160 and 161:
PP-III-8New Silica-Alumina Supports
Page 162 and 163:
PP-III-10Selectivity Control of Pai
Page 164 and 165:
PP-III-12Spectral and Catalytic Stu
Page 166 and 167:
PP-III-14Oscillatory Behaviour duri
Page 168 and 169:
PP-III-16Formation of Active Sites
Page 170 and 171:
PP-II-18Preparation and Characteriz
Page 172 and 173:
PP-III-20Ni-Based Catalysts for Ref
Page 174 and 175:
PP-III-21the reaction mixture is 45
Page 176 and 177:
PP-III-23Structure and Catalytic Ac
Page 178 and 179:
PP-III-25Carbon Nanotube Synthesis
Page 180 and 181:
PP-III-27Oxygen Isotope Exchange an
Page 182 and 183:
PP-III-29Supercritical Fluid - CO 2
Page 184 and 185:
PP-III-31Variation of Surface and T
Page 186 and 187:
PP-III-33A Theoretical and Experime
Page 188 and 189:
PP-III-35Reactivity of Ni and Co Hy
Page 190 and 191:
PP-III-37Influence of the Electroni
Page 192 and 193:
PP-III-39Nature of Low Bond Oxygen
Page 194 and 195:
PP-III-41Resistance towards Sinteri
Page 196 and 197:
PP-III-42varied in a range of 30-65
Page 198 and 199:
PP-III-44Rationalisation of the Cat
Page 200 and 201:
PP-III-46On Different Polarization
Page 202 and 203:
PP-III-48Nanosize Catalysis New Nan
Page 204 and 205:
PP-III-50Peculiarities of Partial O
Page 206 and 207:
PP-III-51as it takes place for HDS.
Page 208 and 209:
PP-III-53Mechanism of Мethanol Ste
Page 210 and 211:
PP-III-55Diffusive Model of Isoamyl
Page 212 and 213:
PP-III-57Mechanism of Propane Dehyd
Page 214 and 215:
PP-III-59Catalytic CO Oxidation ove
Page 216 and 217:
PP-III-61Binary Oxides of Transitio
Page 218 and 219:
PP-III-62total oxidation. Thus, cat
Page 220 and 221:
PP-III-65Physical-Chemical Properti
Page 222 and 223:
PP-III-67Study of Mechanism of Benz
Page 224 and 225:
PP-III-69Investigation of the Mecha
Page 226 and 227:
PP-III-70Results and discussion - T
Page 228 and 229:
PP-III-72Conversion of Methanol to
Page 230 and 231:
PP-III-74MCP Transformation on Rh-M
Page 232 and 233:
PP-III-75domain the ZrO 2 -15%Y 2 O
Page 234 and 235:
PP-III-77Mechanisms of Heterogeneou
Page 236 and 237:
PP-III-78Kinetic Regularities of 1-
Page 238 and 239:
PP-III-80Enantioselective Hydrogena
Page 240 and 241:
PP-III-82New Capabilities for XPS S
Page 242 and 243:
PP-III-84Catalytic Reaction Dynamic
Page 244 and 245:
PP-III-86FTIR Study of Adsorption a
Page 246 and 247:
PP-III-88A DFT Study of Electronic
Page 248 and 249:
PP-III-90Features of the Alcohols
Page 250 and 251:
PP-III-91Direct Synthesis of Hetero
Page 252 and 253:
PP-III-92shown that at supporting o
Page 254 and 255:
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
Page 260 and 261:
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
Page 266 and 267:
PP-III-105Oligomerization of Ethyle
Page 268 and 269:
PP-III-107Identification of Surface
Page 270 and 271:
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
Page 282 and 283:
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 338 and 339:
ZEMLYANOV Dmitry YurievichPurdue Un
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:
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