Keywords: طراحی کاتالیست; Heterogeneous catalysis; Industrial catalysis; Sustainability; Element availability; Catalyst; Catalyst design; Element abundance; Scalability;
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Keywords: طراحی کاتالیست; Dye-sensitized solar cell; Carbon-based materials; Catalyst design; DFT calculation; Heterogeneous catalysis;
Keywords: طراحی کاتالیست; Biomass; Sustainability; Catalysis; Multifunctional; Catalyst design; 1,2-PDO; 1,2-propanediol; 1,3-PDO; 1,3-propanediol; 2-MF; 2-methylfuran; ALD; atomic layer deposition; A&AEM; alkali & alkaline earth metals, ATR-FTIR, attenuated total reflectance-Four
Keywords: طراحی کاتالیست; Water-gas shift; Microkinetic modeling; Scaling relations; Transition metals; Support effect; Catalyst design; Volcano plots;
Keywords: طراحی کاتالیست; DFT; IR spectroscopy; Kinetics; Catalyst design; Hydrogenation; CC bond forming reactions;
Keywords: طراحی کاتالیست; Catalyst design; Reaction-diffusion; Microreactors; Methane steam reforming; CFD
Keywords: طراحی کاتالیست; Atomic layer deposition; Fuel cells; Electrocatalysts; Nanomaterials; Catalyst design;
Keywords: طراحی کاتالیست; Lignocellulose; Catalyst design; Catalysis; One-pot reaction; Platform chemicals; Nanotechnology
Keywords: طراحی کاتالیست; MTO; Propylene; ZSM-5 zeolite; Catalyst design; HF replacement
Keywords: طراحی کاتالیست; Green diesel; Hydrodeoxygenation; Bio-based feedstocks; Catalyst design;
Keywords: طراحی کاتالیست; Au nanoparticles; Biaryls; Catalyst design; Electrolysis; Homocoupling; Indium oxide
Keywords: طراحی کاتالیست; Methane steam reforming; Supports; Promoters; Low steam-to-carbon; Catalyst design
Computational screening for selective catalysts: Cleaving the CC bond during ethanol electro-oxidation reaction
Keywords: طراحی کاتالیست; Catalyst design; Ethanol electro-oxidation; DFT; Transition metals; Reaction energies;
DFT-assisted design and evaluation of bifunctional copper(I) catalysts for the direct intermolecular addition of aldehydes and ketones to alkynes
Keywords: طراحی کاتالیست; Alkenylation; copper(I); Alkyne activation; Hybrid catalysis; Organocatalysis; Aldehyde; Ketone; Alkyne; DFT; Catalyst design;
Preparation and particle size effects of Ag/α-Al2O3 catalysts for ethylene epoxidation
Keywords: طراحی کاتالیست; Ethylene epoxidation; Silver; α-Alumina; Catalyst design; Ethylene oxide; Particle size effect;
Photocatalytic hydrogen evolution by iridium(III)-rhodium(III) system: Effect of the free ligand addition
Keywords: طراحی کاتالیست; Catalyst design; Hydrogen evolution; Rhodium; Iridium; Pyridine derivatives;
Promoter effect of La2O3 on gold catalyst with different textural structures
Keywords: طراحی کاتالیست; Gold catalysis; Catalyst design; Au-metal synergy; CO oxidation;
Progress in research on Li–CO2 batteries: Mechanism, catalyst and performance
Keywords: طراحی کاتالیست; Lithium carbon dioxide batteries; Reaction mechanism on cathode; Catalyst design; Carbon capture
Asymmetric oxidative dearomatizations promoted by hypervalent iodine(III) reagents: an opportunity for rational catalyst design?
Keywords: طراحی کاتالیست; Hypervalent iodine; Oxidation; Phenols; Asymmetric catalysis; Catalyst design;
Optimization and statistical modeling of catalytic oxidation of 2-propanol over CuMnmCo2−mO4 nano spinels by unreplicated split design methodology
Keywords: طراحی کاتالیست; Catalyst design; Split-plot design; Nano spinel; Catalytic oxidation; Volatile organic compounds
Selective photoreduction of CO2 to CO in CO2-dissolved expanded liquid phase with heterogeneous CO2-philic Pd complex catalysts
Keywords: طراحی کاتالیست; Heterogeneous catalysis; Palladium; Reduction; Catalyst design; Photocatalysis; Expanded liquid
Tuning acid–base cooperativity to create next generation silica-supported organocatalysts
Keywords: طراحی کاتالیست; Cooperative catalysis; Aldol condensation; Silanol; Organocatalysis; Nitroaldol condensation; Linker length; Catalyst design
One-step synthesis of reusable, polymer-supported tri-alkyl phosphine ligands. Application in Suzuki-Miyaura and alkoxycarbonylation reactions
Keywords: طراحی کاتالیست; Catalyst design; Catalyst recycling; Suzuki-Miyaura reaction; Palladium; Carbonylation;
Design and optimization of Bi-metallic Ag-ZSM5 catalysts for catalytic oxidation of volatile organic compounds
Keywords: طراحی کاتالیست; Volatile organic compounds; Ethyl acetate; ZSM-5; Catalyst design; Genetic algorithm; Artificial neural network
Effect of multiscale model uncertainty on identification of optimal catalyst properties
Keywords: طراحی کاتالیست; Ammonia; Hydrogen; Catalyst selection; Optimization; Uncertainty; Microkinetic modeling; DFT; Adsorbate–adsorbate interactions; Catalyst design
Catalyst design based on microkinetic models: Oxidative coupling of methane
Keywords: طراحی کاتالیست; Methane oxidative coupling; Microkinetic model; Catalyst descriptor; Catalyst design; Simulation
Palladium–silver bimetallic catalysts with improved activity and selectivity for ethylene epoxidation
Keywords: طراحی کاتالیست; Ethylene oxide; Olefin epoxidation; Palladium; Silver; Bimetallic catalysts; Catalyst design; High-throughput reactor
Simulated preparation of supported porous catalyst and evaluation of its reaction-transport properties
Keywords: طراحی کاتالیست; Porous catalyst; Catalyst design; Crystallization; Drying; Volume-of-fluid method; Mathematical modeling
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
Keywords: طراحی کاتالیست; Catalysis; Chemical reactors; Kinetics; Multiscale modeling; Catalyst design; Microkinetic modeling
Doubly stereocontrolled asymmetric conjugate addition of acetylacetone to nitroolefins catalyzed by bifunctional tertiary amine-thiourea catalysts derived from both acyclic α-amino acids and carbohydrates
Keywords: طراحی کاتالیست; Catalyst design; Conjugate addition; Doubly stereocontrolled; α-Amino acids; Carbohydrates;
η5,η1-Coordinated cyclopentadienyl transition metal complexes featuring σ-metal–carbon ansa bridges
Keywords: طراحی کاتالیست; Ansa compounds; Transition metals; Constrained geometry catalysts; Catalyst design; Epoxidation
Gas to liquids technologies for natural gas reserves valorization: The Eni experience
Keywords: طراحی کاتالیست; Fischer–Tropsch; Gas-to-liquid; Catalyst design
Application of a simple kinetic model for the oxidative coupling of methane to the design of effective catalysts
Keywords: طراحی کاتالیست; Methane; Oxidation; Coupling; Kinetics; Catalyst design
Wall-to-particle heat transfer in steam reformer tubes: CFD comparison of catalyst particles
Keywords: طراحی کاتالیست; Computational fluid dynamics; Catalyst design; Heat transfer; Packed bed; Chemical reactors; Reaction engineering
High symmetry dirhodium(II) paddlewheel complexes as chiral catalysts
Keywords: طراحی کاتالیست; Dirhodium(II) complexes; Catalyst design; High symmetry chiral catalysts; Synthetic applications; Carbenoid chemistry
3D CFD simulations of steam reforming with resolved intraparticle reaction and gradients
Keywords: طراحی کاتالیست; Computational fluid dynamics; Catalyst design; Heat transfer; Packed bed; Chemical reactors; Reaction engineering
Confinement effects on chemical reactions-Toward an integrated rational catalyst design
Keywords: طراحی کاتالیست; Confinement effects; Catalyst design; Chemical reactions; Graphitic carbons;
Multi-scale catalyst design
Keywords: طراحی کاتالیست; Multi-scale; Multi-dimension; Nano-scale; Catalyst design; 3-D model; Interface; Composite; Ceria; Copper; Gold; Membrane; Micro-reactor; Structured catalyst
Towards designing pillared clays for catalysis
Keywords: طراحی کاتالیست; Pillared clays; Catalyst design; SANS structures
Conceptual design and CFD simulation of a novel metal-based monolith reactor with enhanced mass transfer
Keywords: طراحی کاتالیست; Monolith catalysts; Structured catalysts; Reactor modeling; Catalyst design; Catalytic combustion; Mass transfer;
A view on the future of mixed oxide catalysts
Keywords: طراحی کاتالیست; Heteropolyacids; Polyoxometalates; Perovskites; Catalyst design; Mixed oxides;
Activation of C-H, C-C and C-I bonds by Pd and cis-Pd(CO)2I2. Catalyst-substrate adaptation
Keywords: طراحی کاتالیست; Activation strain model; Bond activation; Catalyst design; Density functional calculations; Oxidative addition; Palladium;