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| Description
| - Procedures for mathematic simulation and prediction of reactivity of nano-structures of metals and oxides in solid matrices for (electro)catalytic processes will be developed. The base for the design and evaluation of the models will comprise spectroscopic, diffraction and microscopy data characterizing the reactivity on the atomic/molecular level. Combination of the theoretical approach and the experiment will provide sophistical models relevant to catalytic processes. Quantum chemical methods based on the correlated ab initio or DFT levels will describe the active sites, while the rigidity and effects of the environment will be included using of molecular mechanics and dynamics. The aim of the project is to provide general approaches - softwares for modelling of nano-structured catalysts, and procedures for development of catalyst structures for important processes of transformation of NOx to nitrogen, selective oxidation of hydrocarbons and electrocatalytic proceses in fuel cells. (en)
- Budou vyvinuty postupy matematické simulace a predikce reaktivity nano-struktur kovů a oxidů v pevných matricích pro (elektro)katalytické procesy. Základem pro návrh a hodnocení modelů budou spektrální, difrakční a mikroskopická data charakterizující reaktivitu materiálů na atomárně/molekulární úrovni. Kombinace teoretického přístupu a experimentu umožní konstrukci sofistikovaných modelů relevantních pro katalytické procesy. Aktivní centrum popsáno kvantově chemickými metodami na bázi korelovaných ab initio popřípadě DFT výpočtů, přičemž rigidita a efekty okolního systému budou zahrnuty do výpočtu metodami molekulové mechaniky a dynamiky. Cílem projektu je získání obecných postupů - softwarů pro modelování nano-strukturních katalyzátorů, a postupů pro vývoj struktur katalyzátorů pro významné procesy transformace NOx na dusík, selektivní oxidace uhlovodíků a elektrokatalytické procesy v palivových článcích.
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| Title
| - Development of a program environment for mathematic simulations and predictions in catalysis and electrocatalysis (en)
- Vývoj programového prostředí pro matematické simulace a predikce v katalýze a elektrokatalýze
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| skos:notation
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| http://linked.open...avai/cep/aktivita
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| http://linked.open...kovaStatniPodpora
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| http://linked.open...ep/celkoveNaklady
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| http://linked.open...datumDodatniDoRIV
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| http://linked.open...i/cep/druhSouteze
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| http://linked.open...ep/duvernostUdaju
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| http://linked.open.../cep/fazeProjektu
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| http://linked.open...ai/cep/hlavniObor
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| http://linked.open...hodnoceniProjektu
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| http://linked.open...vai/cep/kategorie
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| http://linked.open.../cep/klicovaSlova
| - mathematic simulation; quantum chemical calculation; nano-structure; metals; metal oxide oxides; reactivity; catalysis; electrocatalysis (en)
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| http://linked.open...ep/partnetrHlavni
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| http://linked.open...inujicichPrijemcu
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| http://linked.open...cep/pocetPrijemcu
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| http://linked.open...ocetSpoluPrijemcu
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| http://linked.open.../pocetVysledkuRIV
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| http://linked.open...enychVysledkuVRIV
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| http://linked.open...lneniVMinulemRoce
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| http://linked.open.../prideleniPodpory
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| http://linked.open...iciPoslednihoRoku
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| http://linked.open...atUdajeProjZameru
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| http://linked.open.../vavai/cep/soutez
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| http://linked.open...usZobrazovaneFaze
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| http://linked.open...ai/cep/typPojektu
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| http://linked.open...ep/ukonceniReseni
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| http://linked.open.../cep/vedlejsiObor
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| http://linked.open...ep/zahajeniReseni
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| http://linked.open...jektu+dodavatelem
| - Byl vytvořen hardwarový a softwarový základ pro aplikaci spojení QM/MM a MD kvantově chemického modelování a strukturní analýzy v komplexních nanostrukturních systémech pro analýzu environmentálně závažných katalytických a elektrokatalytických aplikací. (cs)
- A software and hardware ground has been established to apply QM/MM and MD quantum chemical modeling with structural analysis of complex nanostructured systems to obtain analysis of environmentally important catalytic and electro-catalytic application. (en)
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| http://linked.open...tniCyklusProjektu
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| http://linked.open.../cep/klicoveSlovo
| - catalysis
- metals
- reactivity
- metal oxide oxides
- nano-structure
- quantum chemical calculation
- mathematic simulation
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| is http://linked.open...vavai/riv/projekt
of | - New organic FET-like photoactive device, experiments and DFT modeling
- Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the Al-27 NMR Spectra. A Combined High-Resolution Al-27 NMR and DFT/MM Study
- DFT modeling and experiments on phthalocyanines field-effect transistors
- Gold Micrometer Crystals Modified with Carboranethiol Derivatives
- Room-temperature reaction of laser-photolytically generated Te nanosols with silver
- The electrocatalytic behavior of Ru0.8Co0.2O2-x-the effect of particle shape and surface composition
- The effect of cationic disorder on the optical and electrochemical behavior of nanocrystalline ZnO prepared from peroxide precursors
- Nickel nanoparticle assembly on single-crystal support: formation, composition and stability
- Particle size dependence of the electrocatalytic activity of nanocrystalline RuO2 electrodes
- DNA-spermine and DNA-lipid aggregate formation visualized by fluorescence correlation spectroscopy
- Chapter 3: Vibrational spectra by electron impact: Theoretical models for intensities
- The metal-NO interaction in the redox systems [Cl5Os(NO)](n-), n=1-3, and cis-[(bpy)(2)ClOs(NO)](2+/+): Calculations, structural, electrochemical, and spectroscopic results
- Divinylphenylene-bridged diruthenium complexes bearing Ru(CO)Cl((PiPr3Pr)2 entities
- Particle size dependence of oxygen evolution reaction on nanocrystalline RuO2 and Ru0.8Co0.2O2-x
- NO-oxygen scavenger or reaction intermediate in the decomposition of N2O?
- Effect of FeH-zeolite structure and Al-Lewis sites on N2O decomposition and NO/NO2-assisted reaction
- Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative connected triples
- The singlet-triplet gap in trimethylenmethane and the ring-opening of methylenecyclopropane: A multireference Brillouin-Wigner coupled cluster study
- The Modeling of the Interaction of Organic Molecules with Gold and Platinum Clusters
- CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study
- Analysis of the state and size of silver on alumina in effective removal of NOx from oxygen rich exhaust gas
- Nature of active sites in decane-SCR-NOx and NO decomposition over Cu-ZSM-5 zeolites
- Targeted preparation of Fe-zeolites with iron prevailing in extraframework cationic positions
- Thermochemical properties of copper forms of zeolite ZSM5 containing dimethylethylenediamine
- Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis
- Simultaneous FTIR/UV-Vis study of reactions over metallo-zeolites. Approach to quantitative in situ studies
- Comparison of oxidation properties of Nb and Sn in mesoporous molecular sieves
- Effect of noble metals in the decomposition of nitrous oxide over Fe-ferrierites
- Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study
- The use of solvent relaxation technique to investigate headgroup hydration and protein binding of simple and mixed phosphatidylcholine/surfactant bilayer membranes
- Raman spectroscopy of nanocrystalline Li-Ti-O spinels and comparative DFT calculations on TiyOz and LixTiyOz clusters
- Electronic transitions and bonding properties in a series of five-coordinate %2216-electron%22 complexes [Mn(CO)3(L2)]- (L2 = chelating redox-active .pi.-donor ligand)
- Effect of the vapor-deposited Au nanoparticles on the rate Fe(CN)6-3/ Fe(CN)6-4 redox reaction at the highly oriented pyrolytic graphite electrode
- Multiple Adsorption of NO on Fe2+ Cations in the .alpha.- and .beta.-Positions of Ferrierite: An Experimental and Density Functional Study
- Exploring the catalytic activity of regular and ultralarge-pore Nb,Sn-SBA-15 mesoporous molecular sieves
- Tetranuclear Complexes of [Fe(CO)2(C5H5)]+ with the TCNX Ligands (TCNX = TCNE, TCNQ, TCNB): Evidence for an Intramolecular Electron Transfer Dichotomy in Compounds (.mu.4-TCNX)[MLn]4
- Aluminum siting in silicon-rich zeolite frameworks: A combined high-resolution Al-27 NMR spectroscopy and quantum mechanics/molecular mechanics study of ZSM-5
- Electrochemical Behavior of Nanocrystalline Ru1-xMexO2-y (Me=Fe, Co, Ni) Oxide Elektrodes in Double –Layer Region
- Perspectives of micro/mesoporous composites in catalysis
- Angular Distributions for Vibrationally Inelastic Nonresonant Scattering of Electrons by Molecules
- Towards New Organometallic Wires: Tetraruthenium Complexes Bridged by Phenylenevinylene and Vinylpyridine Ligands
- A semisynthetic 5-n-alkylresoreinol derivative and its effect upon biomemhrane properties
- Isotopic echange of 18O as a tool in studies of N2O decomposition over Fe-zeolites
- Ag Active Sites, Surface Intermediates and Hydrogen Function at decane-SCR-Nox over Ag/Alumina
- Vibrational excitation and dissociative recombination of the LiH+ ion
- Cu-ZSM-5 zeolite highly active in reduction of NO with decane. Effect of zeolite structural parameters on the catalyst performance
- Enhancement of decane-SCR-NOx over Ag/alumina by hydrogen. Reaction kinetics and in- situ FTIR and UV-Vis study.
- An in-situ UV-Vis and FTIR spectroscopy study of the effect of H2 and CO during the selective catalytic reduction of nitrogen oxides over a silver alumina catalyst
- Electronic structure calculations on molecular photo-FET
- Nickel evaporation in high vacuum and formation of nickel oxide nanoparticles on highly oriented pyrolytic graphite. X-ray photoelectron spectroscopy and atomic force microscopy study
- Vibrationally inelastic electron scattering in a two-channel approximation
- Equilibrium dynamics of spermine-induced plasmid DNA condensation revealed by fluorescence lifetime correlation spectroscopy
- Ruthenium Complexes with Vinyl, Styryl, and Vinylpyrenyl Ligands: A Case of Non-Innocence in Organometallic Chemistry
- Preparation of Au-Pt nanostructures on highly oriented pyrolitic graphite surfaces by pulsed laser deposition and their characterization by XPS and AFM methods
- Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations
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