Computational Photocatalysis
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Computational Photocatalysis
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Author : Dmitri Kilin
language : en
Publisher:
Release Date : 2021-02
Computational Photocatalysis written by Dmitri Kilin and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02 with Science categories.
Photochemical reactions and the underlying photophysical principles play key roles in the rational design of efficient systems for energy conversion and storage. This volume on interfaces contains fundamental theory, computational models, and applications for real materials. Edited by experts with a deep knowledge of the community, the volume will be useful to computational chemists, materials scientists, physical chemists, and especially those working in energy and nanomaterials.
Heterogeneous Photocatalysis
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Author : Jennifer Strunk
language : en
Publisher: John Wiley & Sons
Release Date : 2021-08-23
Heterogeneous Photocatalysis written by Jennifer Strunk and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-08-23 with Science categories.
Discover the latest research in photocatalysis combined with foundational topics in basic physical and chemical photocatalytic processes In Heterogeneous Photocatalysis: From Fundamentals to Applications in Energy Conversion and Depollution, distinguished researcher and editor Jennifer Strunk delivers a rigorous discussion of the two main topics in her field—energy conversion and depollution reactions. The book covers topics like water splitting, CO2 reduction, NOx abatement and harmful organics degradation. In addition to the latest research on these topics, the reference provides readers with fundamental information about elementary physical and chemical processes in photocatalysis that are extremely practical in this interdisciplinary field. It offers an excellent overview of modern heterogeneous photocatalysis and combines concepts from different viewpoints to allow researchers with backgrounds as varied as electrochemistry, material science, and semiconductor physics to begin developing solutions with photocatalysis. In addition to subjects like metal-free photocatalysts and photocarrier loss pathways in metal oxide absorber materials for photocatalysis explored with time-resolved spectroscopy, readers will also benefit from the inclusion of: Thorough introductions to kinetic and thermodynamic considerations for photocatalyst design and the logic, concepts, and methods of the design of reliable studies on photocatalysis Detailed explorations of in-situ spectroscopy for mechanistic studies in semiconductor photocatalysis and the principles and limitations of photoelectrochemical fuel generation Discussions of photocatalysis, including the heterogeneous catalysis perspective and insights into photocatalysis from computational chemistry Treatments of selected aspects of photoreactor engineering and defects in photocatalysis Perfect for photochemists, physical and catalytic chemists, electrochemists, and materials scientists, Heterogeneous Photocatalysis will also earn a place in the libraries of surface physicists and environmental chemists seeking up-to-date information about energy conversion and depollution reactions.
Visible Light Active Photocatalysis
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Author : Srabanti Ghosh
language : en
Publisher: John Wiley & Sons
Release Date : 2018-06-11
Visible Light Active Photocatalysis written by Srabanti Ghosh and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-06-11 with Science categories.
A comprehensive and timely overview of this important and hot topic, with special emphasis placed on environmental applications and the potential for solar light harvesting. Following introductory chapters on environmental photocatalysis, water splitting, and applications in synthetic chemistry, further chapters focus on the synthesis and design of photocatalysts, solar energy conversion, and such environmental aspects as the removal of water pollutants, photocatalytic conversion of CO2. Besides metal oxide-based photocatalysts, the authors cover other relevant material classes including carbon-based nanomaterials and novel hybrid materials. Chapters on mechanistic aspects, computational modeling of photocatalysis and Challenges and perspectives of solar reactor design for industrial applications complete this unique survey of the subject. With its in-depth discussions ranging from a comprehensive understanding to the engineering of materials and applied devices, this is an invaluable resource for a range of disciplines.
Theoretical And Computational Photochemistry
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Author : García Iriepa Cristina
language : en
Publisher: Elsevier
Release Date : 2023-04-21
Theoretical And Computational Photochemistry written by García Iriepa Cristina and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-04-21 with Business & Economics categories.
Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes
Heterogeneous Photocatalysis
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Author : Jennifer Strunk
language : en
Publisher: John Wiley & Sons
Release Date : 2021-06-16
Heterogeneous Photocatalysis written by Jennifer Strunk and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-06-16 with Science categories.
Discover the latest research in photocatalysis combined with foundational topics in basic physical and chemical photocatalytic processes In Heterogeneous Photocatalysis: From Fundamentals to Applications in Energy Conversion and Depollution, distinguished researcher and editor Jennifer Strunk delivers a rigorous discussion of the two main topics in her field—energy conversion and depollution reactions. The book covers topics like water splitting, CO2 reduction, NOx abatement and harmful organics degradation. In addition to the latest research on these topics, the reference provides readers with fundamental information about elementary physical and chemical processes in photocatalysis that are extremely practical in this interdisciplinary field. It offers an excellent overview of modern heterogeneous photocatalysis and combines concepts from different viewpoints to allow researchers with backgrounds as varied as electrochemistry, material science, and semiconductor physics to begin developing solutions with photocatalysis. In addition to subjects like metal-free photocatalysts and photocarrier loss pathways in metal oxide absorber materials for photocatalysis explored with time-resolved spectroscopy, readers will also benefit from the inclusion of: Thorough introductions to kinetic and thermodynamic considerations for photocatalyst design and the logic, concepts, and methods of the design of reliable studies on photocatalysis Detailed explorations of in-situ spectroscopy for mechanistic studies in semiconductor photocatalysis and the principles and limitations of photoelectrochemical fuel generation Discussions of photocatalysis, including the heterogeneous catalysis perspective and insights into photocatalysis from computational chemistry Treatments of selected aspects of photoreactor engineering and defects in photocatalysis Perfect for photochemists, physical and catalytic chemists, electrochemists, and materials scientists, Heterogeneous Photocatalysis will also earn a place in the libraries of surface physicists and environmental chemists seeking up-to-date information about energy conversion and depollution reactions.
Photocatalysis Using 2d Nanomaterials
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Author : Yufei Zhao
language : en
Publisher: Royal Society of Chemistry
Release Date : 2022-02-07
Photocatalysis Using 2d Nanomaterials written by Yufei Zhao and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-02-07 with Science categories.
Two-dimensional (2D) materials for photocatalytic applications have attracted attention in recent years due to their unique thickness-dependent physiochemical properties. 2D materials offer enhanced functionality over traditional three-dimensional (3D) photocatalysts due to modified chemical composition and electronic structures, as well as abundant surface active sites. This book reviews the applications of 2D-related nano-materials in solar-driven catalysis, providing an up-to-date introduction to the design and use of 2D-related photo(electro)catalysts. This includes not only application areas such as fine chemicals synthesis, water splitting, CO2 reduction, and N2 fixation, but also catalyst design and preparation. Some typical 2D and 2D-related materials (such as layered double hydroxides (LDHs), layered metal oxides, transition metal dichalcogenide (TMDs), metal–organic frameworks (MOFs), graphene, g-C3N4, etc.) are classified, and relationships between structure and property are demonstrated, with emphasis on how to improve 2D-related materials performance for practical applications. While the focus of this book will primarily be on experimental studies, computational results will serve as a necessary reference. With chapters written by expert researchers in their fields, Photocatalysis Using 2D Nanomaterials will provide advanced undergraduates, postgraduates and other researchers convenient introductions to these topics.
Quantum Chemistry Studies Of Catalytic And Photocatalytic Materials
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Author : Anne Marie Shough
language : en
Publisher: ProQuest
Release Date : 2008
Quantum Chemistry Studies Of Catalytic And Photocatalytic Materials written by Anne Marie Shough and has been published by ProQuest this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Catalysts categories.
Various established and novel quantum chemistry methods are employed to investigate the properties of photocatalytic materials. Hybrid quantum mechanics/molecular mechanics (QM/MM) cluster models are developed, allowing accurate geometric and electronic structure predictions for one-dimensional O-Ti-O chains in the microporous titanosilicate ETS-10. This model is exploited to identify transition metal substituents capable of improving the photocatalytic properties of ETS-10. A detailed investigation of vanadium substitution is presented, supporting the presence of both V IV and V V states in experimental samples. Consistent with experimental results, visible-light band gap energies and improved charge separation are predicted for V-substituted ETS-10, establishing this material as a promising visible light photocatalyst. Transition metal substitution trends, based on seven transition metals, are used to develop linear models capable of rapidly estimating key features of the electronic structure for various transition metal combinations. These linear models predict that systems with small ionic radii (V V, Fe III) and high oxidation states (V V, Mo V) are favored for obtaining visible-light band gap energies within the visible range of the spectrum. Similar computational methods are used to investigate reaction mechanisms for the high temperature decomposition of Brønsted acid and hydroxyl nest sites in zeolite materials. The decomposition of these sites is generally attributed to a dehydration mechanism. However, comparable reaction energies are predicted for proposed dehydrogenation pathways, suggesting that both reactions are likely to occur. This is consistent with recent experimental reports that have identified H 2 as the primary product from thermally treated zeolites. Predicted geometries and optical absorption spectra of the proposed dehydrogenation products are consistent with experimental results, providing insight into the structure of active sites in zeolite materials used in high temperature industrial applications. In the final section, a new methodology, the poly-functional (PF) method, is developed for predicting thermochemical properties. This method employs linear combinations of enthalpy estimates from different density functionals, exploiting error correlations among the functionals and allowing for further improvements in accuracy. Unlike more costly methods, the PF method boasts a good compromise between accuracy and computational efforts making it useful for larger systems or where computational resources are limited. Opportunities to improve PF accuracy and implications for the development of future density functional theory are discussed.
Advances In Computational Intelligence
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Author : Ildar Batyrshin
language : en
Publisher: Springer
Release Date : 2013-03-21
Advances In Computational Intelligence written by Ildar Batyrshin and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-21 with Computers categories.
The two-volume set LNAI 7629 and LNAI 7630 constitutes the refereed proceedings of the 11th Mexican International Conference on Artificial Intelligence, MICAI 2012, held in San Luis Potosí, Mexico, in October/November 2012. The 80 revised papers presented were carefully reviewed and selected from 224 submissions. The second volume includes 40 papers focusing on soft computing. The papers are organized in the following topical sections: natural language processing; evolutionary and nature-inspired metaheuristic algorithms; neural networks and hybrid intelligent systems; fuzzy systems and probabilistic models in decision making.
Photocatalysis
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Author : Jinlong Zhang
language : en
Publisher: Springer
Release Date : 2018-10-11
Photocatalysis written by Jinlong Zhang and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-11 with Science categories.
This book describes the photocatalytic mechanism, factors affecting photocatalytic activity, design and preparation of different kinds of nanostructured photocatalysts, and their applications in the environmental and energy fields. Further, it illustrates a broad range of modification methods including ion-doping, heterojunction, noble metal deposition, morphological control and sensitizations, which are used to extend the light absorption range of photocatalysts and reduce recombination between electrons and holes. Promising applications include water splitting, contaminant decomposition and photocatalytic reduction of CO2, which are closely related to environmental redemption and new energy development. The book offers an intriguing and useful guide for a broad readership in various fields of catalysis, material sciences, environment and energy.
Photocatalysis For Environmental Remediation And Energy Production
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Author : Seema Garg
language : en
Publisher: Springer Nature
Release Date : 2023-05-06
Photocatalysis For Environmental Remediation And Energy Production written by Seema Garg and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-06 with Science categories.
This book explores the modification of various synthesis processes to enhance the photocatalytic activity in varied applications in the fields of environmental remediation and energy production. It outlines the enhancement of photocatalytic activity via alloys synthesis, thin film coatings, electro-spun nanofibers and 3D printed photocatalysts. The book further states the diverse applications of materials for degrading organic pollutants and airborne pathogens, improving indoor air quality and as a potential antimicrobial agent. The application of photocatalysts in green organic synthesis, biomedical field and in hydrogen evolution are also presented in the book. It covers theoretical studies of photocatalytic material and conversion of CO2 to value added chemical feed stocks. The book is of relevance to researchers in academia and industry alike in the fields of material science, environmental science & technology, photocatalytic applications and in energy generation and conversion.