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PP-I-17DFT STUDY OF REDUCTION REACTIONS ON A PALLADIUM CLUSTERSUPPORTED ON A CARBON NANOTUBEDuca Dario, Ferrante Francesco 1 , La Manna Gianfranco 1Dipartimento di Chimica Inorganica e Analitica “S. Cannizzaro”, dell'Università degli Studidi Palermo, Viale delle Scienze, Parco d'Orleans II, Palermo, Italy1 Dipartimento di Chimica Fisica “F. Accascina”, dell'Università degli Studi di Palermo,Viale delle Scienze, Parco d'Orleans II, Palermo, ItalyE-mail: f.ferrante@unipa.itNANOCAT Project – funded in the frame of the 6 th Framework Program of the EuropeanCommunity, Contract no. NMP3-CT-2005-506621 – is aknoweledged for the financialsupport.Amongst metal catalysts, palladium is one of the most used. Its peculiar interaction withhydrogen made it a fundamental catalyst for hydrocarbon hydrogenation, selective reductionof functional groups, synthesis of vinyl acetate from ethylene, oxygen and acetic acid as wellas for synthesis of methanol. At the same time, carbonaceous materials, namely activatedcarbon, graphite and more recently nanotube and fullerene derivatives, are often used assupports for catalysts, as they are stable under different conditions and allow an economicaland ecological recovery of the catalytic metal by simply burning off the carbon.We report the reduction mechanisms of two molecules of environmental and industrialinterest, carbon monoxide and 2-butene, occurring on a palladium cluster supported on aportion of a single-walled armchair(6,6) carbon nanotube, investigated by means of DFTcalculations. The cluster is a Pd 9 -D 3h structure, which has been shown to be the geometryadopted on different carbonaceous supports [1]. The entire systems have been subjected tofull geometry optimization at any stage of the reactions by using an ONIOM QM/MMcombination, and stationary points were characterized by the analysis of the harmonicfrequencies. All the different positions for the adsorption and co-adsorption of the reagents(CO, H 2 , C 4 H 8 ) on the Pd 9 have been considered. A comparison of the reaction mechanismpaths and energetics occurring on supported and unsupported Pd 9 cluster has been also done.Further, the isomerization reaction of trans-2-butene has been studied by using the time38
PP-I-17dependent-DFT approach and the influence of the Pd 9 /support on the electron excitationenergies of the alkene has been detailed.References1. D. Duca, F. Ferrante, G. La Manna J. Chem. Phys. 000 2007 0000.39
Page 1 and 2: "Catalysis is not a branch of chemi
Page 3 and 4: Siberian Branch of Russian Academy
Page 5 and 6: INTERNATIONAL ADVISORY COMMITTEE:A.
Page 7: POSTER PRESENTATIONSSECTION IMECHAN
Page 10 and 11: PP-I-1more time in the oxidised sta
Page 12 and 13: PP-I-2Study of chemical reactions p
Page 14 and 15: PP-I-3It is suggested that during p
Page 16 and 17: PP-I-4reaction conditions, 100% con
Page 18 and 19: PP-I-5Catalytic properties of synth
Page 20 and 21: PP-I-6iii) The magnitude of above m
Page 22 and 23: PP-I-8ONE-DIMENSIONAL AND THREE-DIM
Page 24 and 25: PP-I-8This work was carried out at
Page 26 and 27: PP-I-9formed on their place. The PI
Page 28 and 29: PP-I-10CatalystЕа 1 ,kJ/mol(77÷1
Page 30 and 31: PP-I-11to increase of selectivity t
Page 32 and 33: PP-I-12The nanostructure of CS (clu
Page 34 and 35: PP-I-13The exchange in high-tempera
Page 36 and 37: PP-I-15ROLE OF CARBON DIOXIDE IN TH
Page 38 and 39: PP-I-16DIRECT OXIDATION OF BENZENE
Page 42 and 43: PP-I-18ORIGINAL MONTE CARLO METHOD
Page 44 and 45: PP-I-19STUDY ON THE MECHANISM OF TH
Page 46 and 47: PP-I-20NANOSIZED METAL OXIDES AS ST
Page 48 and 49: PP-I-21THE STUDYING OF THE NATURE O
Page 50 and 51: PP-I-22SYNTHESIS OF ETHYLENE-BUTADI
Page 52 and 53: PP-I-24REACTION OF PHENYLACETYLENE
Page 54 and 55: PP-I-25EFFECT OF THE PRESSURE ON TH
Page 56 and 57: PP-I-26INTERPRETATION OF THE ETHYLE
Page 58 and 59: PP-I-27STUDY OF ONE-POT REDUCTIVE D
Page 60 and 61: PP-I-28TUNING SURFACE MORPHOLOGY OF
Page 62 and 63: PP-I-29HIGHLY POROUS BLOCK CELLULAR
Page 64 and 65: PP-I-30STRUCTURE OF PHOTOCATALYTIC
Page 66 and 67: PP-I-31According to the 13 C MAS NM
Page 68 and 69: PP-I-32Conversion and selectivity a
Page 70 and 71: PP-I-34STUDY OF THE MECHANISM OF CA
Page 72 and 73: PP-I-35COMPARISON CATALYTIC ACTIVIT
Page 74 and 75: PP-I-36CRITICAL PHENOMENA FOR LANGM
Page 76 and 77: PP-I-37ISOTHERMS FOR STEPPED SURFAC
Page 78 and 79: PP-I-38RESOLUTION OF CHIRAL SULFOXI
Page 80 and 81: PP-I-39INVESTIGATION OF AMINO-CONTA
Page 82 and 83: PP-I-40APPLICATION OF POSITRON ANNI
Page 84 and 85: PP-I-41large pores (15-100 μm) of
Page 86 and 87: PP-I-42 Pd(1x2) Pd(1x1) Pd(1x2)-c
Page 88 and 89: PP-I-43the Al/Zr molar ratio has an
Page 90 and 91:
PP-I-44transferred on nickel throug
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PP-I-45S BET , XRD, TPR, SEM, TEM a
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PP-I-46normal and branched alkanes
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PP-I-47growth stages (2) and (3) -
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PP-I-48system operated at frequenci
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PP-I-49The reactivity of these mate
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PP-I-51RECONSTRUCTION OF THE Pd(pol
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PP-I-53INTERMEDIATE PRODUCTS IN PAR
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PP-I-55MOLECULAR MECHANISM OF LOW T
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PP-I-56size of metals encapsulated
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PP-I-57activity of synthetic cataly
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PP-I-58us to suggest that oxidation
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PP-I-59characteristics are as follo
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PP-I-60surfaces changes at 50% cove
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PP-I-611) using the parameter conti
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PP-I-62atoms to PhePA molecule. In
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PP-I-63interaction of CO molecule b
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PP-I-64cases method of Coats-Redfer
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PP-I-65adsorbates and metal atoms.
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PP-I-66were extrapolated then to th
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PP-I-67account an influence of oxyg
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PP-I-68been considered. With this a
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PP-I-70MODIFICATION OF ELECTRONIC S
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PP-I-71most of described methods ch
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PP-I-72Table 1Polymeric active carb
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PP-I-73lower than 450 °C with prac
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PP-I-74Fig. 1. Optimized structure
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PP-I-75(Zn Z d ). The catalytic cyc
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PP-I-76Photocatalytic reaction was
Page 148 and 149:
PP-I-78FRAGMENT COMPOSITION OF DIES
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PP-I-79QUANTUM-CHEMICAL STUDIES OF
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PP-I-80INFUENCE OF CHEMICAL TREATME
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PP-I-81ADSORPTION OF SMALL SILVER S
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PP-I-82EXPLOSION SAFETY IN GAS TRAN
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PP-I-83(ONNO) ad → N 2 O ad + O a
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CATALYTIC ACTIVATION OF UNFAVOURABL
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PP-II-1Therefore, the observed incr
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PP-II-2The samples of uranium oxide
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PP-II-3catalysts prepared by hydrot
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PP-II-4[(C 6 H 5 ) 2 (CH 2 =CHSi] 2
Page 171 and 172:
PP-II-6THE NEW Ni, Zr, Ti-CONTAININ
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PP-II-7SPATIALLY RESOLVED UV-VIS MI
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PP-II-8POLYOL MEDIATED SYNTHESIS OF
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PP-II-8CuO phase were detected, sug
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PP-II-9SHS-INTERMETALLIDES ON THE B
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PP-II-10CO OXIDATION IN HYDROGEN ST
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PP-II-11CATALYTIC PERFORMANCE OF CO
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PP-II-12FORMATION OF RADICAL CATION
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CATALYSTS MOLECULAR DESIGN BY SURFA
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PP-II-14THE CATALYTIC ACTIVITY OF F
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OXIDATION TRIMETHYLHYDROHYNONE IN T
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PP-II-16TECHNOLOGY CONCEPTS ON DEVE
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ACTIVATION OF POST-TITANOCENE OLEFI
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STRUCTURE FEATURES OF NANOCRYSTALLI
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THE H 2 ROLE IN SELECTIVE NO X REDU
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PP-II-20THE IN SITU FTIR STUDY OF T
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PP-II-21LUMINESCENT DIAGNOSTICS OF
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PP-II-22MODIFICATION OF PROPERTIES
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PP-II-23FTIR STUDY OF THE REACTION
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PP-II-24pores (the average diameter
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PP-II-25and the amount of the disso
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PP-II-27ACTIVITY OF PALLADIUM CATAL
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MODIFIED POLYOXIDE CATALYSTS FOR SY
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PP-II-29PRODUCTION OF HYDROGENCONTA
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INFLUENCE OF COMPOSITION AND STRUCT
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PP-II-311NEW COMPOSITE OF A POLYACE
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SOME ASPECTS OF THE SELECTION OF ST
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PP-II-33HYDROTREATING CATALYSTS MOD
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PP-II-34NORBORNADIENE IN NEW SHAPE-
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PP-II-36CATALYTIC SYSTEMS BASED ON
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PP-II-37EFFECT OF PHYSIOCHEMICAL PR
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PP-II-38INVESTIGATION OF STRUCTURE
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PP-II-38As a result of the combined
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PP-II-39synthesized by deposition-p
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PP-II-40halogen in NiX 2 (PPh 3 ) 2
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PP-II-41fell cell - with the requir
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PP-II-42SYNTHESIS OF CATALYSTS ON T
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PP-II-43-crucial role play peroxide
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PP-II-44According to the obtained d
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PP-II-46CYCLOALUMINATION OF α,ω-D
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PP-II-47ETHYLENE OLIGOMERIZATION TO
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PP-II-48aluminas are in the range o
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PP-II-49synthesis methods such as s
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PP-II-50Here, we report the first s
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PP-II-51hydrogenation. This peculia
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PP-II-524% and higher. Apparently t
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PP-II-53The secondary methods are b
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PP-II-55NOVEL CHIRAL NITROGEN CONTA
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PP-II-56NON-OXIDATIVE METHANE CONVE
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PP-II-57THE CATALYTIC ACTIVITY OF P
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PP-II-58The analysis of the raw mat
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PP-II-59analysis. Specific surface
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PP-II-60Ni-U catalysts were shown t
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PP-II-61Deep oxidation of CB vapors
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PP-II-62precipitate at 100 o C favo
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PP-II-63Х X n-С н-C 6 , %1008060
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PP-II-64mixture by microwave radiat
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PP-II-65and 99.995 % mass.) were sa
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PP-II-66CATALYTIC SYSTEMS BASED ON
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PHASE ANALYSIS OF MULTIELEMENT CATA
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PP-II-68EFFECT OF THE LIGAND SUBSTI
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PP-II-69Results and discussion: The
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PP-II-70tests in POM reaction and T
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PP-II-71The acidity, measured by tw
Page 299 and 300:
PP-II-72The effect of nature and ac
Page 301 and 302:
PP-II-74STUDY OF METHANE DEHYDROARO
Page 303 and 304:
PP-II-75CATALYTIC OXIDATION OF ORGA
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Knowledge of the surface VO x speci
Page 307 and 308:
PP-II-77propylene polymerization on
Page 309 and 310:
THE EFFECT OF THE SUPPORT ON THE PE
Page 311 and 312:
THE ACIDIC CATALYSIS IN REACTION OF
Page 313 and 314:
HYDROGEN-RICH GAS PURIFICATION FROM
Page 315 and 316:
PP-II-82During the stage of combine
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PP-II-83higher H 2 /propane ratios
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NANOSTRUCTURED MATERIALS BASED ON Z
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ELECTROCATALYTIC REDUCTION OF NITRO
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PP-II-87with CuKα radiation (λ ~
Page 325 and 326:
PP-II-88The properties of the catal
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PP-II-89The stereospecificity of po
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PP-II-91SYNTHESIS AND CHARACTERIZAT
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PP-II-92INFLUENCE OF NATURE OF HETE
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PP-II-93OPTICALLY ACTIVE AMMONIUM S
Page 335 and 336:
PP-II-94THE INFLUENCE OF FORMING CO
Page 337 and 338:
PP-II-95NEW CATALYST OF LOW-TEMPERA
Page 339 and 340:
PP-II-96DRIFTS AND UV-VIS STUDY OF
Page 341 and 342:
PP-II-97NANOSTRUCTURED COMPLEX OXID
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PLATINUM CATALYSTS AND THEIR ACTIVI
Page 345 and 346:
PP-II-99DESIGN OF STRUCTURED CATALY
Page 347 and 348:
PP-II-100THE INFLUENCE OF CARBON ON
Page 349 and 350:
PP-II-100sp 2 -carbon samples (Sibu
Page 351 and 352:
PP-II-101Undoped LaMnO 3 has a stru
Page 353 and 354:
PP-II-102The redox mechanisms of ca
Page 355 and 356:
PP-II-103weak surface complexes of
Page 357 and 358:
PP-II-104Ellipsometric, LA-XRD, TEM
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357PP-II-105It follows that MAO (or
Page 361 and 362:
PP-II-106For the description of met
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361PP-II-1070.75, 1) were prepared
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PP-II-108(K⋅10 6 l/mole⋅mg⋅eq
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PP-II-110EFFECTS OF THE PROPERTIES
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PP-II-111CATALYTIC ACTIVITY OF POLY
Page 371 and 372:
SYNTHESIS OF OXIRANES FROM RENEWABL
Page 373 and 374:
PP-II-113SELECTIVE OXIDATION OF FOR
Page 375 and 376:
BIODIESEL PRODUCTION FROM OLEIC ACI
Page 377 and 378:
PP-II-115THE MECHANISM OF PHENOL OX
Page 379 and 380:
PP-II-116THERMOSTABILITY OF Pd-ZEOL
Page 381 and 382:
PP-II-117CO OXIDATION ON CuO-CeO 2
Page 383 and 384:
PP-II-118THE ROLE OF I-CONTAINING P
Page 385 and 386:
PP-II-119THE BULK POROUS ELECTRODE
Page 387 and 388:
PP-II-120Methanol was suggested to
Page 389 and 390:
PP-II-121Synthesis of catalysts on
Page 391 and 392:
Yield, %PP-II-122Dynamics of variat
Page 393 and 394:
PP-II-123The analysis of the hydroc
Page 395 and 396:
PP-II-125THE MECHANISM OF COPPER CO
Page 397 and 398:
PP-II-126The problem of the low act
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PP-II-127size of hydrocatalytic pro
Page 401 and 402:
PP-II-128enhanced stability against
Page 403 and 404:
PP-II-130HYDROGEN PRODUCTION BY MET
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CATALYTIC HYDROALKOXYCARBONYLATION
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NANOSTRUCTURED METAL-POLYMERIC CATA
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PP-II-133THE EFFECT OF THE SUPPORT
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PP-II-134АLTERNATIVE APPROACH TO D
Page 413 and 414:
PP-II-135THE LOW-TEMPERATURE CATALY
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CATALYTIC PROPERTIES OF LAYERED OF
Page 417 and 418:
PP-II-138EFFECT OF Zr ON THE OXIDAT
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PP-II-139THE NATURE OF ACTION OF TH
Page 421 and 422:
PP-II-140CYCLOHEXANE OXIDATION OVER
Page 423 and 424:
PP-II-141Mo AND W HETEROPOLYACID-CO
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HYDROCARBON CONVERSION CATALYSTS BA
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PP-II-142selectivity of the hexene-
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PP-II-143XPS, XRD and UV-Vis DRS st
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PP-II-144from the surface of sample
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PP-II-146THE INFLUENCE OF THE ACIDI
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PP-II-147CHARACTERISATION OF NEW GO
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STUDY ON THE REGULARITIES OF THE FO
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PP-II-148Platinum catalysts support
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PP-II-149selectivity to LHC, moreov
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PP-II-150steamed until a gel format
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PP-II-151ELECTRONIC STATE OF Cr n+
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PP-II-152METAL SUPPORTED CATALYSTS
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PP-II-153FORECASTING CATALYTIC CHAR
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RE - CONTENTING HC OXIDATION CATALY
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PP-II-155reaction are shown on the
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PP-II-156The product of stereoselec
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PP-II-157Supporting Pd on ZnO coate
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PP-II-158relating to acetone. With
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PP-II-159At the same time, catalyst
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PP-II-160The aim of our work is to
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PP-II-161crystallization state of t
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PP-II-162several carbon materials a
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PP-II-1625. J. M. H. Dirkx, H. S. v
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PP-III-1INFLUENCE OF DISSOLVED OXYG
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PP-III-2and microstructure, oxidati
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PP-III-3Aerosol, vapour of toxiccom
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PP-III-4inserted in PAn either in t
Page 481 and 482:
PP-III-5The mechanism of pyrolysis
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ELECTROCATALYSTS WITH LOW PLATINUM
Page 485 and 486:
PP-III-8VERY PURE SILICA FIBROUS AS
Page 487 and 488:
PP-III-9METAL CONTAINING ZEOLITES -
Page 489 and 490:
THE INFLUENCE OF TREATMENT METHOD O
Page 491 and 492:
PARA-HYDROGEN INDUCED POLARIZATION
Page 493 and 494:
PP-III-12NOVEL CHITOSAN-BASED CATAL
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PP-III-13Fig. 1. Dark adsorption (1
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PP-III-14residual pressure of 0.67
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PP-III-15using the same feedstock.
Page 501 and 502:
PP-III-16Fig. 2. SEM-images of surf
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EPOXIDATION OF RAPESEED OIL BY HYDR
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PP-III-19THE PECULIARITIES OF CATAL
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PP-III-20CATALYTIC MEMBRANE CONTACT
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PP-III-21CATALYTIC ACTIVE LAYERS ON
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PP-III-22MODIFICATION OF COMPOUNDED
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EFFECT OF LIQUID POLYKETONE ON THE
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CATALYSTS SEARCH FOR α-METYLBENZYL
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PP-III-25PARTIAL OXIDATION OF PROPA
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PP-III-27BIODIESEL SYNTHESIS BY CAT
Page 521 and 522:
PP-III-28PRODUCTION OF BIO-SYNGAS V
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PP-III-28Fig. 1. Changes in Н 2 an
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PP-III-29Table 1: Texture and adsor
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PP-III-30dimensionless front veloci
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PP-III-31synthesized. Experiments h
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PP-III-32It is established, that cr
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PP-III-33adsorptive catalysts in ad
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PP-III-34turbocompressor and two ca
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PP-III-35The Cu, Ni/ γ -Al 2 O 3 c
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PP-III-36pressure at 800-900 o C. T
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PP-III-370,50Concentration / Vol.-%
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PP-III-38HETEROGENEOUS-CATALYTIC DE
Page 545 and 546:
PP-III-39HYDROISOMERIZATION OF CATA
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METHOD OF CATALYTIC UTILIZATION OF
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PP-III-41Catalytic properties of Fe
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PP-III-42heat in a steam-power unit
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PP-III-43In this way, the content o
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PP-III-45THE ECOLOGIC AND ECONOMIC
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PP-III-46INFLUENCE OF SUPPORT NATUR
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PP-III-47MIGRATION OF SUPPORTED PLA
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Table 2.PP-III-47The [Pt]/[Al] atom
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PP-III-48Under nitrogen atmosphere
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PP-III-49With aim to achieve the ho
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PP-III-50clinoptilolite (Aydag depo
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PP-III-51References1. Balzhinimaev
Page 571 and 572:
PP-III-52Black light UV lamps. The
Page 573 and 574:
USE OF THE NITROGEN-CONTAINING CARB
Page 575 and 576:
PP-III-54CATALYTIC BEHAVIOUR OF VAR
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PP-III-55and sulfur, was spent (fig
Page 579 and 580:
PP-III-56Specific reaction rates of
Page 581 and 582:
PP-III-57special catalyst system wi
Page 583 and 584:
PP-III-59UTILIZATION OF WASTE BIOMA
Page 585 and 586:
MECHANOCHEMISTRY AND MECHANO-CATALY
Page 587 and 588:
PP-III-62CATALYTIC INTENSIFICATION
Page 589 and 590:
PP-III-64ABOUT WHAT MANUFACTURE OF
Page 591 and 592:
PP-III-65OXDATIVE CONVERSION OF HYD
Page 593 and 594:
PP-III-66COMPLEX QUALITY CONTROL SY
Page 595 and 596:
PP-III-67INFLUENCE OF DIFFUSION, SI
Page 597 and 598:
PP-III-68ONE STEP PROCESS FOR HYDRO
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FEATURES OF DRAG FACTOR FOR COMPLEX
Page 601 and 602:
FIXED BED REACTORS WITH GRADIENT CA
Page 603 and 604:
PP-III-70respective variational pro
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PP-III-71Operation at high volumetr
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PP-III-72It was performed the optim
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PP-III-73production stages of refin
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pik⎛N= fi ⎜∑j ∑⎝ j=1Nik,
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PP-III-75three MCP’s. In the seco
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PP-III-76during the reaction. The i
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PP-III-77enthalpy calculated for va
Page 619 and 620:
PP-III-78calculating kinetics of pa
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PP-III-79ventilators 7 and 10, flam
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PP-III-801) C 6 H 5 CH 3 + 2 [YO]
Page 625 and 626:
PP-III-81Δm/m coating, %204060V=0.
Page 627 and 628:
PP-III-82• diameter of its genera
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PP-III-83ΔP,1mm H 2 O/m40023003420
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Concentration, vol.%PP-III-84The ef
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PP-III-85autocatalyst of thermoconv
Page 635 and 636:
PP-III-86The influence of such para
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PP-III-87hydrocarbons increases wit
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AUTOWAVE PROCESSES IN A STATIC CATA
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PP-III-90KINETIC AND THERMODYNAMIC
Page 643 and 644:
PP-III-91which mathematical descrip
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PP-III-93UTILIZATION OF LARGE-SCALE
Page 647 and 648:
CATALYTIC TECHNOLOGY OF UTILIZATION
Page 649 and 650:
PP-III-95PROPERTIES AND ACTIVITY OF
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PREPARATION AND CHARACTERIZATION OF
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PP-III-98The comparison of TPR runs
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ADVERTISEMENT
Page 658 and 659:
PerformancePassionSuccessAutomotive
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Обслуживаемые рынк
Page 662:
Polyurethanes are an integral part
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− prehydrotreating of gasolines a
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Kovalyov E. 123Kovtunov K. 489Kozlo
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List ofparticipantsABRAMOVA Anna Vs
Page 672 and 673:
BOEVA Olga AnatolievnaD.I. Mendelee
Page 674 and 675:
DJEKIC TanjaEindhoven University of
Page 676 and 677:
GIMUNDINOV Shamil AbzalovichD.V. So
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KACHEVSKY Stanislav AndreevichLomon
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KONEV Vasily NikolayevichBoreskov I
Page 682 and 683:
LEDOUX Marc-JacquesCNRS DPI3 Rue Mi
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MIERCZYŃSKI PawełInstitute of Gen
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OBYSKALOVA Elina AnatolievnaBoresko
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REBROV EvgenyEindhoven University o
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SHALAGINA Anastasia EvgenievnaBores
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SPIRIDONOV Alexey AlexeevichBoresko
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VEDYAGIN Alexei Anatol'evichBoresko
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ZAKHARENKO Valery SemenovitchBoresk
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Volume IVolume IICONTENTPOSTER PRES
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PP-I-25 Hocine S., Cherifi O., Bett
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PP-I-52 Timoshenkov S.P., Artemov E
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PP-I-80 Shinkarev V.V., Kuvshinov G
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PP-II-21 Chistoforova N.V., Yelkina
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PP-II-45 Khachani M., Boucetta C.,
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PP-II-68 Malinskaya M.Ju., Sviridov
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PP-II-90 Nikitin V., Mikenas T., Za
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PP-II-114 Sepúlveda J., Santarosa
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PP-II-139 Tkach V.S., Suslov D.S.,
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Section III. Environmental and indu
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PP-III-28 Yakovlev V.A., Kirillov V
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PP-III-52 Shelimov B., Tolkachev N.
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PP-III-77 Mel’gunov M., Kovalev M
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III International Conference“Cata
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III International Conference

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