Computational Catalysis


Book Description

This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.




The Microkinetics of Heterogeneous Catalysis


Book Description

Defines the emerging field of catalytic reaction synthesis in the search for new catalysts and catalytic processes. Illustrates how experimental data from diverse sources can be consolidated to form a quantitative description of the essential chemistry taking place on the catalyst surface. Elucidates the possible relationships between catalyst kinetic properties and surface chemical bonding properties. Offers examples of microkinetic analysis and catalytic reaction synthesis for a variety of catalytic reactions over metals, oxides, and zeolite catalysts. Illustrates the underlying strategy used to formulate a microkinetic model, calibrate the model to the existing experimental data, and assess the critical aspects of the essential surface chemistry involved in the catalytic process.







Heterogeneous Catalysts


Book Description

Presents state-of-the-art knowledge of heterogeneous catalysts including new applications in energy and environmental fields This book focuses on emerging techniques in heterogeneous catalysis, from new methodology for catalysts design and synthesis, surface studies and operando spectroscopies, ab initio techniques, to critical catalytic systems as relevant to energy and the environment. It provides the vision of addressing the foreseeable knowledge gap unfilled by classical knowledge in the field. Heterogeneous Catalysts: Advanced Design, Characterization and Applications begins with an overview on the evolution in catalysts synthesis and introduces readers to facets engineering on catalysts; electrochemical synthesis of nanostructured catalytic thin films; and bandgap engineering of semiconductor photocatalysts. Next, it examines how we are gaining a more precise understanding of catalytic events and materials under working conditions. It covers bridging pressure gap in surface catalytic studies; tomography in catalysts design; and resolving catalyst performance at nanoscale via fluorescence microscopy. Quantum approaches to predicting molecular reactions on catalytic surfaces follows that, along with chapters on Density Functional Theory in heterogeneous catalysis; first principles simulation of electrified interfaces in electrochemistry; and high-throughput computational design of novel catalytic materials. The book also discusses embracing the energy and environmental challenges of the 21st century through heterogeneous catalysis and much more. Presents recent developments in heterogeneous catalysis with emphasis on new fundamentals and emerging techniques Offers a comprehensive look at the important aspects of heterogeneous catalysis Provides an applications-oriented, bottoms-up approach to a high-interest subject that plays a vital role in industry and is widely applied in areas related to energy and environment Heterogeneous Catalysts: Advanced Design, Characterization and Applications is an important book for catalytic chemists, materials scientists, surface chemists, physical chemists, inorganic chemists, chemical engineers, and other professionals working in the chemical industry.




Solid-liquid Electrochemical Interfaces


Book Description

The wide scope covered by the 23 papers makes the collection suitable as a survey of current developments in the subject, for specialists in electrochemical surface science, newcomers to the field, or scientists working in related disciplines. The topics include computer simulation of the structure and dynamics of water near metal surfaces, the growth kinetics of phosphate films on metal oxide surfaces, anion adsorption and charge transfer on single-crystal electrodes, an electrochemical and in-situ scanning-probe microscopic study of electroactive polymers, and the temperature dependence of the growth of surface oxide films on rhodium electrodes. Annotation copyrighted by Book News, Inc., Portland, OR.







Carbon Dioxide Utilization to Sustainable Energy and Fuels


Book Description

This edited book provides an in-depth overview of carbon dioxide (CO2) transformations to sustainable power technologies. It also discusses the wide scope of issues in engineering avenues, key designs, device fabrication, characterizations, various types of conversions and related topics. It includes studies focusing on the applications in catalysis, energy conversion and conversion technologies, etc. This is a unique reference guide, and one of the detailed works is on this technology. The book is the result of commitments by leading researchers from various backgrounds and expertise. The book is well structured and is an essential resource for scientists, undergraduate, postgraduate students, faculty, R&D professionals, energy chemists and industrial experts.




Microwaves in Catalysis


Book Description

A comprehensive overview covering the principles and preparation of catalysts, as well as reactor technology and applications in the field of organic synthesis, energy production, and environmental catalysis. Edited and authored by renowned and experienced scientists, this reference focuses on successful reaction procedures for applications in industry. Topics include catalyst preparation, the treatment of waste water and air, biomass and waste valorisation, hydrogen production, oil refining as well as organic synthesis in the presence of heterogeneous and homogeneous catalysts and continuous-flow reactions. With its practical relevance and successful methodologies, this is a valuable guide for chemists at universities working in the field of catalysis, organic synthesis, pharmaceutical or green chemistry, as well as researchers and engineers in the chemical industry.