Lecture

Modelling the Kinetics of Heterogeneously Catalysed Reactions

Graph Chat

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Description

This lecture by the instructor focuses on the predictive power of modelling the kinetics of heterogeneously catalysed reactions at low computational cost. It covers topics such as micro-kinetic modelling, the Kinetic Monte Carlo approach, titration experiments, lattice structure, elementary events, and benchmarking different systems. The lecture also discusses the importance of accurate catalytic kinetic models, the impact of lateral interactions on reaction kinetics, and the development of efficient approximations to Kinetic Monte Carlo simulations. Lessons learned include the necessity of precise models and the successful convergence of coarse-grained models with simulation data.

Official source

Related concepts (32)

Chemical kinetics

Chemical kinetics, also known as reaction kinetics, is the branch of physical chemistry that is concerned with understanding the rates of chemical reactions. It is different from chemical thermodynamics, which deals with the direction in which a reaction occurs but in itself tells nothing about its rate. Chemical kinetics includes investigations of how experimental conditions influence the speed of a chemical reaction and yield information about the reaction's mechanism and transition states, as well as the construction of mathematical models that also can describe the characteristics of a chemical reaction.

Catalytic reforming

Catalytic reforming is a chemical process used to convert petroleum refinery naphthas distilled from crude oil (typically having low octane ratings) into high-octane liquid products called reformates, which are premium blending stocks for high-octane gasoline. The process converts low-octane linear hydrocarbons (paraffins) into branched alkanes (isoparaffins) and cyclic naphthenes, which are then partially dehydrogenated to produce high-octane aromatic hydrocarbons.

Fluid catalytic cracking

Fluid Catalytic Cracking (FCC) is the conversion process used in petroleum refineries to convert the high-boiling point, high-molecular weight hydrocarbon fractions of petroleum (crude oils) into gasoline, alkene gases, and other petroleum products. The cracking of petroleum hydrocarbons was originally done by thermal cracking, now virtually replaced by catalytic cracking, which yields greater volumes of high octane rating gasoline; and produces by-product gases, with more carbon-carbon double bonds (i.e.

Enzyme kinetics

Enzyme kinetics is the study of the rates of enzyme-catalysed chemical reactions. In enzyme kinetics, the reaction rate is measured and the effects of varying the conditions of the reaction are investigated. Studying an enzyme's kinetics in this way can reveal the catalytic mechanism of this enzyme, its role in metabolism, how its activity is controlled, and how a drug or a modifier (inhibitor or activator) might affect the rate. An enzyme (E) is typically a protein molecule that promotes a reaction of another molecule, its substrate (S).

Heterogeneous catalysis

Heterogeneous catalysis is catalysis where the phase of catalysts differs from that of the reactants or products. The process contrasts with homogeneous catalysis where the reactants, products and catalyst exist in the same phase. Phase distinguishes between not only solid, liquid, and gas components, but also immiscible mixtures (e.g. oil and water), or anywhere an interface is present. Heterogeneous catalysis typically involves solid phase catalysts and gas phase reactants.

Related lectures (64)

Chemical Kinetics: Reactions and Catalysis

Explores chemical kinetics, enzyme catalysis, and factors affecting reaction rates in biological systems.

Chemical Kinetics: Order Laws

Explores chemical reaction kinetics, including second-order reactions, determination of reaction order, and catalysis role in molecules.

Enzymes: Basic Concepts and Kinetics

Delves into enzymes' basic concepts, kinetics, and catalytic strategies for reaction acceleration.

Chemical Equilibrium: Principles and Applications

Explores chemical equilibrium principles, including Le Châtelier's Principle and equilibrium constants, and discusses the influence of temperature, pressure, and concentration on equilibrium shifts.

Reaction Kinetics: Temperature Influence