Keywords: مدل سازی میکروکینتیک; Zeolites; Methanol-to-hydrocarbons; Microkinetic modeling; Methylation; Methanol; Dimethyl ether;
مقالات ISI مدل سازی میکروکینتیک (ترجمه نشده)
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Keywords: مدل سازی میکروکینتیک; Single atom catalyst; Atomically dispersed catalyst; Computational catalysis; Microkinetic modeling; Metal-organic framework; Hydrocarbon chemistry;
Keywords: مدل سازی میکروکینتیک; Water-gas shift; Microkinetic modeling; Scaling relations; Transition metals; Support effect; Catalyst design; Volcano plots;
Keywords: مدل سازی میکروکینتیک; Fischer-Tropsch synthesis; DFT; Microkinetic modeling; Liquid-phase solvent effect;
Keywords: مدل سازی میکروکینتیک; Microkinetic modeling; Multiscale modeling; Al/CuO; Thermites; Al nanoparticles;
Keywords: مدل سازی میکروکینتیک; Zeolite-supported rhodium; Ethene; Hydrogenation; DFT; Microkinetic modeling;
Keywords: مدل سازی میکروکینتیک; Carbonic anhydrase; Density functional theory; Microkinetic modeling; Biomimetic catalysis; Cobalt cyclen
Keywords: مدل سازی میکروکینتیک; Microkinetic modeling; Reactor optimization; Reaction networks; Methane conversion; Process design;
Keywords: مدل سازی میکروکینتیک; Carbonylation; Mechanism; Microkinetic modeling; Plant oil; α,Ï-Diester;
Keywords: مدل سازی میکروکینتیک; Catalytic partial oxidation; Methane; Synthesis gas; Platinum; Microkinetic modeling; Carbon formation; Raman spectroscopy; Electron microscopy;
Microkinetic modeling of H2SO4 formation on Pt based diesel oxidation catalysts
Keywords: مدل سازی میکروکینتیک; Pt catalyst; Sulfuric acid poisoning; Diesel oxidation catalyst; Sulfur oxides; Microkinetic modeling;
A theoretical study on reaction mechanisms and kinetics of thiophene hydrodesulfurization over MoS2 catalysts
Keywords: مدل سازی میکروکینتیک; Thiophene; Hydrodesulphurization; MoS2; DFT; Microkinetic modeling;
Methanol oxidation on the Au(3â¯1â¯0) surface: A theoretical study
Keywords: مدل سازی میکروکینتیک; Heterogeneous catalysis; Gold; Nanoporous gold; Au(3â¯1â¯0); Stepped surface; Dioxygen activation; Methanol; Selective oxidation; Low-coordinated sites; DFT; Microkinetic modeling;
First principles, microkinetic, and experimental analysis of Lewis acid site speciation during ethanol dehydration on Sn-Beta zeolites
Keywords: مدل سازی میکروکینتیک; Lewis acid zeolite; Alcohol dehydration; DFT; Microkinetic modeling; Entropy; Kinetics;
Physical modeling of the electrochemical impedance spectra for the O2 reduction reaction in HTPEM fuel cells' cathodic electrochemical interface
Keywords: مدل سازی میکروکینتیک; High temperature PEM fuel cells; Oxygen reduction reaction pathway; Electrochemical impedance spectroscopy; Microkinetic modeling; Charge transfer polarization impedance; Relaxation impedance;
Ethanol synthesis catalyzed by single Ni atom supported on Mo6S8 support
Keywords: مدل سازی میکروکینتیک; Ni-SA/Mo6S8 catalyst; Ethanol synthesis; Reaction mechanism; Catalytic properties; Microkinetic modeling;
Effects of structure and size of Ni nanocatalysts on hydrogen selectivity via water-gas-shift reaction-A first-principles-based kinetic study
Keywords: مدل سازی میکروکینتیک; WGSR; water-gas shift reaction; DFT; density functional theory; BEP; Brønsted-Evans-Polanyi; TOF; turnover frequency; VASP; Vienna ab initio simulation package; GGA-PBE; generalized gradient approximation Perdew-Burke-Ernzerhof; NEB; Nudged Elastic Band;
Methane steam reforming rates over Pt, Rh and Ni(111) accounting for H tunneling and for metal lattice vibrations
Keywords: مدل سازی میکروکینتیک; Microkinetic modeling; Steam reforming; H-tunneling;
Effect of errors in linear scaling relations and Brønsted–Evans–Polanyi relations on activity and selectivity maps
Keywords: مدل سازی میکروکینتیک; Ethanol; Hydrodeoxygenation; Density functional theory; Microkinetic modeling; Uncertainty quantification; Sensitivity analysis; Linear scaling relations; Brønsted–Evans–Polanyi correlations
Comparison of mechanistic understanding and experiments for CO methanation over nickel
Keywords: مدل سازی میکروکینتیک; Methanation; Nickel catalysis; Rate control; Carbon; DFT; Microkinetic modeling;
Intrinsic reactivity of Ni, Pd and Pt surfaces in dry reforming and competitive reactions: Insights from first principles calculations and microkinetic modeling simulations
Keywords: مدل سازی میکروکینتیک; Dry reforming of methane; Steam reforming; Water gas shift; Coke formation; Density functional theory; Group 10 metals (Ni, Pd, Pt); Microkinetic modeling;
Solvent effects in the liquid phase hydrodeoxygenation of methyl propionate over a Pd(1 1 1) catalyst model
Keywords: مدل سازی میکروکینتیک; Solvent effects; Organic esters; Methyl propionate; Palladium; Density functional theory; COSMO; Decarbonylation; Decarboxylation; Microkinetic modeling
Microkinetic analysis of ring opening and decarboxylation of γ-valerolactone over silica alumina
Keywords: مدل سازی میکروکینتیک; γ-valerolactone; Microkinetic modeling; Solid acids; Decarboxylation; Ring opening; Biomass upgrading; GVL; γ-valerolactone; PEA; pentenoic acid; ASA; amorphous silica alumina; DPE; deprotonation energy; PA; proton affinity;
Building large microkinetic models with first-principles׳ accuracy at reduced computational cost
Keywords: مدل سازی میکروکینتیک; Microkinetic modeling; Multiscale modeling; Semi-empirical methods; Hierarchical modeling; Ethanol; Reforming;
Theoretical investigation of the reaction mechanism of the hydrodeoxygenation of guaiacol over a Ru(0 0 0 1) model surface
Keywords: مدل سازی میکروکینتیک; Guaiacol; Ruthenium; Density functional theory; Microkinetic modeling; Deoxygenation; Hydrodeoxygenation; Lignin
Reaction path analysis for 1-butanol dehydration in H-ZSM-5 zeolite: Ab initio and microkinetic modeling
Keywords: مدل سازی میکروکینتیک; DFT; Dispersion energy; Bio-butanol; Dehydration; Zeolite; Reaction mechanism; Microkinetic modeling; Reaction path analysis;
Microkinetic modeling of CO2 hydrolysis over Zn-(1,4,7,10-tetraazacyclododecane) catalyst based on first principles: Revelation of rate-determining step
Keywords: مدل سازی میکروکینتیک; Carbon dioxide hydrolysis; Biomimetic catalysis; Microkinetic modeling; Density functional theory; Kinetic analysis;
On the importance of metal–oxide interface sites for the water–gas shift reaction over Pt/CeO2 catalysts
Keywords: مدل سازی میکروکینتیک; Water–gas shift reaction; Three-phase boundary; Microkinetic modeling; Interface reaction; Redox pathway; DFT
kmos: A lattice kinetic Monte Carlo framework
Keywords: مدل سازی میکروکینتیک; Lattice kinetic Monte Carlo; Microkinetic modeling; First-principles multi-scale modeling; Heterogeneous catalysis; Graphical user interface; Python; Fortran90; Open source;
Microkinetic modeling of the decarboxylation and decarbonylation of propanoic acid over Pd(1Â 1Â 1) model surfaces based on parameters obtained from first principles
Keywords: مدل سازی میکروکینتیک; Propanoic acid; Palladium; Density functional theory; Deoxygenation; Decarbonylation; Decarboxylation; Microkinetic modeling;
Origin of the unique activity of Pt/TiO2 catalysts for the water-gas shift reaction
Keywords: مدل سازی میکروکینتیک; Water-gas shift reaction; Three-phase boundary; Microkinetic modeling; Interface reaction; Redox pathway; DFT;
Catalytic properties of extraframework iron-containing species in ZSM-5 for N2O decomposition
Keywords: مدل سازی میکروکینتیک; Fe/ZSM-5; DFT calculations; Zeolite; Reaction mechanism; Binuclear complexes; N2O decomposition; Microkinetic modeling
Microkinetic modeling of Pt-catalyzed ethylene glycol steam reforming
Keywords: مدل سازی میکروکینتیک; Microkinetic modeling; Platinum; Ethylene glycol; Steam reforming; DFT; BEPs
Microkinetic modeling of the hydrogenation of nitrate in water on Pd–Sn/Al2O3 catalyst
Keywords: مدل سازی میکروکینتیک; Pd–Sn/Al2O3; Nitrate reduction; Microkinetic modeling
Effect of multiscale model uncertainty on identification of optimal catalyst properties
Keywords: مدل سازی میکروکینتیک; Ammonia; Hydrogen; Catalyst selection; Optimization; Uncertainty; Microkinetic modeling; DFT; Adsorbate–adsorbate interactions; Catalyst design
Microkinetic analysis and mechanism of the water gas shift reaction over copper catalysts
Keywords: مدل سازی میکروکینتیک; Water gas shift; Copper catalyst; Microkinetic modeling; Mechanism; Copper–zinc oxide–alumina
Microkinetic modeling of the fast selective catalytic reduction of nitrogen oxide with ammonia on H-ZSM5 based on first principles
Keywords: مدل سازی میکروکینتیک; Fast SCR; NO2-SCR; ZSM5; Microkinetic modeling; Ammonia adsorption; Ammonium; Ammonia oxidation; Nitrosyl; Nitrosamine; Nitramide
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
Keywords: مدل سازی میکروکینتیک; Catalysis; Chemical reactors; Kinetics; Multiscale modeling; Catalyst design; Microkinetic modeling
Thermokinetic modeling and parameter estimation for hydrogen permeation through Pd0.77Ag0.23 membranes
Keywords: مدل سازی میکروکینتیک; Palladium-alloy membrane; Parameter estimation; H2 purification; Microkinetic modeling
Microkinetic analysis of the epoxidation of styrene catalyzed by (porphyrin)Mn encapsulated in molecular squares
Keywords: مدل سازی میکروکینتیک; (Porphyrin)Mn; Epoxidation; Styrene; Molecular squares; Microkinetic modeling; Oxidation; Biomimetic catalysis
Latent variable projections of sensitivity data for experimental screening and kinetic modeling
Keywords: مدل سازی میکروکینتیک; Microkinetic modeling; Parameter correlation; Batch sequential design of experiments; Latent variable models; D-optimal onion design (DOOD); Transient experiment; Heterogeneous catalysis
Simplified kinetic models of methanol oxidation on silver
Keywords: مدل سازی میکروکینتیک; Methanol oxidation; Formaldehyde synthesis; Microkinetic modeling; Catalysis; Silver; Quasi-equilibrium approximation; MARI approximation; IS approximation;
A thermodynamically consistent surface reaction mechanism for CO oxidation on Pt
Keywords: مدل سازی میکروکینتیک; Catalytic combustion; Carbon monoxide; Platinum; Microkinetic modeling; Emissions;
Hierarchical, multiscale surface reaction mechanism development: CO and H2 oxidation, water-gas shift, and preferential oxidation of CO on Rh
Keywords: مدل سازی میکروکینتیک; Microkinetic modeling; Hierarchical parameter refinement; Fuel processing; Carbon monoxide; Hydrogen; Catalytic combustion; Water-gas shift; Preferential oxidation; Thermodynamic consistency; Rhodium;