Modeling and Simulation of Heterogeneous Catalytic Reactions
Title | Modeling and Simulation of Heterogeneous Catalytic Reactions PDF eBook |
Author | Olaf Deutschmann |
Publisher | John Wiley & Sons |
Pages | 364 |
Release | 2013-09-18 |
Genre | Science |
ISBN | 3527639888 |
The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.
Modeling and Simulation of Heterogeneous Catalytic Processes
Title | Modeling and Simulation of Heterogeneous Catalytic Processes PDF eBook |
Author | |
Publisher | Academic Press |
Pages | 312 |
Release | 2014-09-22 |
Genre | Technology & Engineering |
ISBN | 012800455X |
Heterogeneous catalysis and mathematical modeling are essential components of the continuing search for better utilization of raw materials and energy, with reduced impact on the environment. Numerical modeling of chemical systems has progressed rapidly due to increases in computer power, and is used extensively for analysis, design and development of catalytic reactors and processes. This book presents reviews of the state-of-the-art in modeling of heterogeneous catalytic reactors and processes. Reviews by leading authorities in the respective areas Up-to-date reviews of latest techniques in modeling of catalytic processes Mix of US and European authors, as well as academic/industrial/research institute perspectives Connections between computation and experimental methods in some of the chapters
Design of Heterogeneous Catalysts
Title | Design of Heterogeneous Catalysts PDF eBook |
Author | Umit S. Ozkan |
Publisher | John Wiley & Sons |
Pages | 340 |
Release | 2009-02-11 |
Genre | Science |
ISBN | 352762533X |
This long-awaited reference source is the first book to focus on this important and hot topic. As such, it provides examples from a wide array of fields where catalyst design has been based on new insights and understanding, presenting such modern and important topics as self-assembly, nature-inspired catalysis, nano-scale architecture of surfaces and theoretical methods. With its inclusion of all the useful and powerful tools for the rational design of catalysts, this is a true "must have" book for every researcher in the field.
Multiscale and Innovative Kinetic Approaches in Heterogeneous Catalysis
Title | Multiscale and Innovative Kinetic Approaches in Heterogeneous Catalysis PDF eBook |
Author | Pascal Granger |
Publisher | MDPI |
Pages | 214 |
Release | 2019-07-11 |
Genre | Technology & Engineering |
ISBN | 303921179X |
Kinetics and reactor modeling for heterogeneous catalytic reactions are prominent tools for investigating and understanding catalyst functionalities at nanoscale and the related rates of complex reaction networks. This book illustrates some examples related to the transformation of simple to more complex feedstocks, including different types of reactor designs, i.e., steady-state, transient plug flow reactors, and TAP reactors for which there is sometimes a strong gap in the operating conditions from ultra-high-vacuum to high-pressure conditions. In conjunction, new methodologies have emerged, giving rise to more robust microkinetics models. As exemplified, they include the kinetics and the dynamics of the reactors and span a large range of length and time scales. The objective of this Special Issue is to provide contributions that can illustrate recent advances and novel methodologies for elucidating the kinetics of heterogeneous reactions and the necessary multiscale approach for optimizing the reactor design. This book is dedicated to postgraduate and scientific researchers, and experts in heterogeneous catalysis. It may also serve as a source of original information for the elaboration of lessons on catalysis for Master students.
Heterogeneous Catalysis
Title | Heterogeneous Catalysis PDF eBook |
Author | Abdullah A. Shaikh |
Publisher | Walter de Gruyter GmbH & Co KG |
Pages | 216 |
Release | 2020-08-10 |
Genre | Science |
ISBN | 3110624931 |
This textbook is a perfect introduction to heterogeneous catalysis focusing on the industrial implementation. It is written in a comprehensible manner using language that is easy accessible and provides problems to practice.
Catalytic Reactors
Title | Catalytic Reactors PDF eBook |
Author | Basudeb Saha |
Publisher | Walter de Gruyter GmbH & Co KG |
Pages | 399 |
Release | 2015-12-18 |
Genre | Technology & Engineering |
ISBN | 3110390124 |
Catalytic Reactors presents several key aspects of reactor design in Chemical and Process Engineering. Starting with the fundamental science across a broad interdisciplinary field, this graduate level textbook offers a concise overview on reactor and process design for students, scientists and practitioners new to the field. This book aims to collate into a comprehensive and well-informed work of leading researchers from north America, western Europe and south-east Asia. The editor and international experts discuss state-of-the-art applications of multifunctional reactors, biocatalytic membrane reactors, micro-flow reactors, industrial catalytic reactors, micro trickle bed reactors and multiphase catalytic reactors. The use of catalytic reactor technology is essential for the economic viability of the chemical manufacturing industry. The importance of Chemical and Process Engineering and efficient design of reactors are another focus of the book. Especially the combination of advantages from both catalysis and chemical reaction technology for optimization and intensification as essential factors in the future development of reactors and processes are discussed. Furthermore, options that can drastically influence reaction processes, e.g. choice of catalysts, alternative reaction pathways, mass and heat transfer effects, flow regimes and inherent design of catalytic reactors are reviewed in detail. Focuses on the state-of-the-art applications of catalytic reactors and optimization in the design and operation of industrial catalytic reactors Insights into transfer of knowledge from laboratory science to industry For students and researchers in Chemical and Mechanical Engineering, Chemistry, Industrial Catalysis and practising Engineers
Data-Driven Modeling in Understanding the Mechanism of Heterogeneous Catalytic Reactions
Title | Data-Driven Modeling in Understanding the Mechanism of Heterogeneous Catalytic Reactions PDF eBook |
Author | Huijie Tian |
Publisher | |
Pages | 0 |
Release | 2022 |
Genre | |
ISBN |
Understanding the mechanism of a catalytic system, i.e., the active site, the sequence of bond breaking/formation and associated rates, and the controlling factor of catalyst activity is the key to designing and identifying the optimal catalyst that can substantially improve its performance, in terms of rate or selectivity. Traditionally, the task of elucidating the mechanism has been done in multiple ways, for example, (1) the surface science measurement in in-situ and operando reactor, (2) the steady-state and time-variant kinetic measurement, (3) or the computational simulation from quantum mechanics to continuous microkinetic modeling. Sometimes, the combination of different methods is employed, such as developing a thermodynamic consistent mean-field microkinetic model parameterized by density functional theory and re-estimated by experimental kinetic data. Such methodology is limited to computational modeling and kinetic experiments on well-defined surfaces due to the complexity of the catalyst surfaces and the reaction mechanism. The data generated from different sources, i.e., different types of experiments and different levels of computational simulations, are inherently disparate and heterogeneous. The processing, analysis, information extraction, and development of a unified model to understand the mechanism of heterogeneous catalytic systems from those disparate datasets is still an ongoing process.There are three aims in the thesis (1) to integrate and improve the microkinetic models with data-driven approaches, (2) to identify and develop machine learning algorithms for heterogeneous data sources, (3) to apply statistical numerical methods, i.e., uncertainty quantification, sensitivity analysis, experimental design, to facilitate the mechanistic knowledge extraction from the data-augmented modeling framework. Ultimately, this thesis posits that the integration of mechanistic model with emerging data-driven approaches and machine learning algorithms can be used in concert with heterogeneous experimental and computational chemistry data that enables the elucidation of the mechanism, the optimization of catalysts and working conditions, and the design and discovery of next-generation heterogeneous catalytic processes.This thesis presents several case studies of applications of this data-centered modeling paradigm. First, we develop a data-driven correction of ab-initio calculations and then augment it with microkinetic models to improve predictions and quantify uncertainty. Second, we apply global sensitivity analysis on mechanistic modeling to understand the importance of kinetic factors as an extension of the traditional local sensitivity method. Third, we customize and design various machine algorithms for the critical components in formulating microkinetic models, such as entropy, binding energy, and reaction propensity, to correct the oversimplified approximation, to improve model performance with fewer data, and to provide uncertainty quantification capability. Fourth, we develop regression and sparsification based methods to recover the kinetic information from modulation excitation spectroscopy. We highlight these methods and applications with illustrative examples.