Computational Methods in Catalysis and Materials Science

Computational Methods in Catalysis and Materials Science PDF

Author: Rutger A. van Santen

Publisher: John Wiley & Sons

Published: 2015-11-19

Total Pages: 475

ISBN-13: 3527802665

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This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.

Computational Catalysis

Computational Catalysis PDF

Author: Aravind Asthagiri

Publisher: Royal Society of Chemistry

Published: 2014

Total Pages: 277

ISBN-13: 1849734518

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

Advanced Catalytic Materials: Current Status and Future Progress

Advanced Catalytic Materials: Current Status and Future Progress PDF

Author: José Manuel Domínguez-Esquivel

Publisher: Springer Nature

Published: 2019-10-02

Total Pages: 223

ISBN-13: 3030259935

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This book presents advances in computational methods, experimental synthesis, and advanced characterizations for novel catalytic materials. The authors show how catalytical materials can be used for various engineering oil & gas applications – mainly in low contaminants fuel production. All contributors, describe in detail novel experimental and theoretical techniques techniques and concepts for synthesis, evaluation and scaling catalytic materials and research advances in evaluation, extensive characterization and theoretical modeling using computer assisted methods and algorithms. Describes computational methods, experimental synthesis and advanced characterization for novel catalytic materials; Examines catalytic materials and corresponding engineering applications with a focus on low contaminant fuel production and derivatives; Covers the application of computer assisted quantum mechanical for fundamental understanding of electronic structure of molecular dimension catalytic materials.

Computational Approaches to Energy Materials

Computational Approaches to Energy Materials PDF

Author: Richard Catlow

Publisher: John Wiley & Sons

Published: 2013-04-03

Total Pages: 423

ISBN-13: 1118551443

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The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process. Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. The review of techniques includes current methodologies based on electronic structure, interatomic potential and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research. Topics covered include: • Introduction to computational methods and approaches • Modelling materials for energy generation applications: solar energy and nuclear energy • Modelling materials for storage applications: batteries and hydrogen • Modelling materials for energy conversion applications: fuel cells, heterogeneous catalysis and solid-state lighting • Nanostructures for energy applications This full colour text is an accessible introduction for newcomers to the field, and a valuable reference source for experienced researchers working on computational techniques and their application to energy materials.

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile PDF

Author: Sadasivan Shankar

Publisher: Springer Nature

Published: 2021-01-25

Total Pages: 1344

ISBN-13: 3030187780

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This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

Simulating Enzyme Reactivity

Simulating Enzyme Reactivity PDF

Author: Inaki Tunon

Publisher: Royal Society of Chemistry

Published: 2016-11-25

Total Pages: 558

ISBN-13: 1782624295

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Exploring the theories, methodologies and applications in simulations of enzymatic reactions, this book is a great resource for postgraduate students and researchers.

Theoretical Aspects of Heterogeneous Catalysis

Theoretical Aspects of Heterogeneous Catalysis PDF

Author: M.A. Nascimento

Publisher: Springer Science & Business Media

Published: 2006-04-11

Total Pages: 262

ISBN-13: 0306476673

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Heterogeneous catalysis is a fascinating and complex subject of utmost importance in the present day. Its immense technological and economical importance and the inherent complexity of the catalytic phenomena have stimulated theoretical and experimental studies by a broad spectrum of scientists, including chemists, physicists, chemical engineers, and material scientists. Computational and theoretical techniques are now having a major impact in this field. This book aims to illustrate and discuss the subject of heterogeneous catalysis and to show the current capabilities of the theoretical and computational methods for studying the various steps (diffusion, adsorption, chemical reaction) of heterogeneous catalytic process involving zeolites, metal oxides, and transition metal surfaces. The book covers: the use of techniques of computational chemistry to simulate zeolites, metallic and bimetallic surfaces, and oxide-supported metals; the impact of simulation methods on the understanding of the diffusion and adsorption of molecules and cations within the pores of zeolites, and also on the adsorption of molecules on metal and metal-oxide surfaces; and the applications of quantum-mechanical methods to the study of the reaction mechanism and pathways of the adsorbed molecules. This book is recommended primarily to scientists and graduate students conducting research in the fields of heterogeneous catalysis and surface science. It will also be valuable to advanced undergraduate students wishing to become acquainted with the latest developments in these exciting fields of research, and to experimentalists seeking theoretical support for interpreting their results.

Heterogeneous Catalysts

Heterogeneous Catalysts PDF

Author: Wey Yang Teoh

Publisher: John Wiley & Sons

Published: 2021-02-23

Total Pages: 768

ISBN-13: 352781356X

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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.

Zeolites and Zeolite-like Materials

Zeolites and Zeolite-like Materials PDF

Author: Bert Sels

Publisher: Elsevier

Published: 2016-07-29

Total Pages: 475

ISBN-13: 0444635149

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Zeolites and Zeolite-like Materials offers a comprehensive and up-to-date review of the important areas of zeolite synthesis, characterization, and applications. Its chapters are written in an educational, easy-to-understand format for a generation of young zeolite chemists, especially those who are just starting research on the topic and need a reference that not only reflects the current state of zeolite research, but also identifies gaps and opportunities. The book demonstrates various applications of zeolites in heterogeneous catalysis and biomass conversion and identifies the endless possibilities that exist for this class of materials, their structures, functions, and future applications. In addition, it demonstrates that zeolite-like materials should be regarded as a living body developing towards new modern applications, thereby responding to the needs of modern technology challenges, including biomass conversion, medicine, laser techniques, and nanomaterial design, etc. The book will be of interest not only to zeolite-focused researchers, but also to a broad scientific and non-scientific audience. Provides a comprehensive review of the literature pertaining to zeolites and zeolite-like materials since 2000 Covers the chemistry of novel zeolite-like materials such as Metal-Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs), hierarchical zeolite materials, new mesoporous and composite zeolite-like micro/mesoporous materials Presents essential information of the new zeolite-like structures, with a balanced coverage of the most important areas of the zeolite research (synthesis, characterization, adsorption, catalysis, new applications of zeolites and zeolite-like materials) Contains chapters prepared by known specialists who are members of the International Zeolite Association