Computational Design Of Spatially Confined Triatomic Catalysts For Nitrogen Reduction Reaction

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Computational design of spatially confined triatomic catalysts for nitrogen reduction reaction

Author : Wei Pei
Publisher : OAE Publishing Inc.
ISBN 13 :
Total Pages : 14 pages
Book Rating : 4./5 ( download)

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Book Synopsis Computational design of spatially confined triatomic catalysts for nitrogen reduction reaction by : Wei Pei

Download or read book Computational design of spatially confined triatomic catalysts for nitrogen reduction reaction written by Wei Pei and published by OAE Publishing Inc.. This book was released on 2023-12-21 with total page 14 pages. Available in PDF, EPUB and Kindle. Book excerpt: The electrocatalytic process of nitrogen reduction reactions (NRR) offers a promising approach towards achieving sustainable ammonia production, acting as an environmentally friendly replacement for the conventional Haber-Bosch method. Density functional theory calculations have been utilized to design and investigate a set of catalysts known as triple-atom catalysts (TACs) for electrochemical NRR, which are supported on graphite-C3N3 nanosheets. Herein, we have systematically evaluated these TACs using stringent screening to assess their catalytic performance. Among the candidates, supported Pt3, Re3, and Ru3 trimers emerged as highly active with decent selectivity, involving a limiting potential range of -0.35~-0.11 V. According to analysis of electronic properties, we determined that high NRR activity stems from the d-π* electron-accepting and -donating mechanism. Significantly, the correlation between chemical activity of TACs and electronic structure was established as a pivotal physical parameter, which has led to the conclusion that we can precisely control the catalytic behavior of transition metal trimer clusters by selecting appropriate metal elements and designing moderate cluster-substrates interactions. In summary, these theoretical studies not only enhance our understanding of how catalytic properties are governed by metal-support interactions, regulating stability, activity, and selectivity, but also offer a useful method for screening and designing novel TACs for NRR.

Supported Metal Single Atom Catalysis

Author : Philippe Serp
Publisher : Wiley-VCH
ISBN 13 : 9783527348442
Total Pages : 688 pages
Book Rating : 4.3/5 (484 download)

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Book Synopsis Supported Metal Single Atom Catalysis by : Philippe Serp

Download or read book Supported Metal Single Atom Catalysis written by Philippe Serp and published by Wiley-VCH. This book was released on 2022-02-22 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: b”Supported Metal Single Atom CatalysisCovers all key aspects of supported metal single atom catalysts, an invaluable resource for academic researchers and industry professionals alike Single atom catalysis is one of the most innovative and dynamic research areas in catalysis science. Supported metal catalysts are used extensively across the chemical industry, ranging from fine and bulk chemical production to petrochemicals. Single atom catalysts (SACs) combine the advantages of both homogeneous and heterogeneous catalysts such as catalyst stability, activity, and high dispersion of the active phase. Supported Metal Single Atom Catalysis provides an authoritative and up-to-date overview of the emerging field, covering the synthesis, preparation, characterization, modeling, and applications of SACs. This comprehensive volume introduces the basic principles of single atom catalysis, describes metal oxide and carbon support materials for SAC preparation, presents characterization techniques and theoretical calculations, and discusses SACs in areas including selective hydrogenation, oxidation reactions, activation of small molecules, C-C bond formation, and biomedical applications. Highlights the activity, selectivity, and stability advantages of supported metal SACs compared to other heterogeneous catalysts Covers applications of SACs in thermal catalysis, electrocatalysis, and photocatalysis Includes chapters on single atom alloys and supported double and triple metal atom catalysts Discusses the prospects, challenges, and potential industrial applications of SACs Supported Metal Single Atom Catalysis is an indispensable reference for all those working in the fields of catalysis, solid-state chemistry, materials science, and spectroscopy, including catalytic chemists, organic chemists, electrochemists, theoretical chemists, and industrial chemists.

Chemical Kinetics and Reaction Dynamics

Author : Santosh K. Upadhyay
Publisher : Springer Science & Business Media
ISBN 13 : 1402045476
Total Pages : 256 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Chemical Kinetics and Reaction Dynamics by : Santosh K. Upadhyay

Download or read book Chemical Kinetics and Reaction Dynamics written by Santosh K. Upadhyay and published by Springer Science & Business Media. This book was released on 2007-04-29 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.

ACS Style Guide

Author : Anne M. Coghill
Publisher : American Chemical Society
ISBN 13 : 9780841239494
Total Pages : 0 pages
Book Rating : 4.2/5 (394 download)

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Book Synopsis ACS Style Guide by : Anne M. Coghill

Download or read book ACS Style Guide written by Anne M. Coghill and published by American Chemical Society. This book was released on 2006 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the time since the second edition of The ACS Style Guide was published, the rapid growth of electronic communication has dramatically changed the scientific, technical, and medical (STM) publication world. This dynamic mode of dissemination is enabling scientists, engineers, and medicalpractitioners all over the world to obtain and transmit information quickly and easily. An essential constant in this changing environment is the requirement that information remain accurate, clear, unambiguous, and ethically sound.This extensive revision of The ACS Style Guide thoroughly examines electronic tools now available to assist STM writers in preparing manuscripts and communicating with publishers. Valuable updates include discussions of markup languages, citation of electronic sources, online submission ofmanuscripts, and preparation of figures, tables, and structures. In keeping current with the changing environment, this edition also contains references to many resources on the internet.With this wealth of new information, The ACS Style Guide's Third Edition continues its long tradition of providing invaluable insight on ethics in scientific communication, the editorial process, copyright, conventions in chemistry, grammar, punctuation, spelling, and writing style for any STMauthor, reviewer, or editor. The Third Edition is the definitive source for all information needed to write, review, submit, and edit scholarly and scientific manuscripts.

Principles and Methods for Accelerated Catalyst Design and Testing

Author : E.G. Derouane
Publisher : Springer Science & Business Media
ISBN 13 : 9401005540
Total Pages : 504 pages
Book Rating : 4.4/5 (1 download)

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Book Synopsis Principles and Methods for Accelerated Catalyst Design and Testing by : E.G. Derouane

Download or read book Principles and Methods for Accelerated Catalyst Design and Testing written by E.G. Derouane and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: High throughput experimentation has met great success in drug design but it has, so far, been scarcely used in the field ofcatalysis. We present in this book the outcome of a NATO ASI meeting that was held in Vilamoura, Portugal, between July 15 and 28, 2001, with the objective of delineating and consolidating the principles and methods underpinning accelerated catalyst design, evaluation, and development. There is a need to make the underlying principles of this new methodology more widely understood and to make it available in a coherent and integrated format. The latter objective is particularly important to the young scientists who will constitute the new catalysis researchers generation. Indeed, this field which is at the frontier offundamental science and may be a renaissance for catalysis, is one which is much more complex than classical catalysis itself. It implies a close collaboration between scientists from many disciplines (chemistry, physics, chemical and mechanical engineering, automation, robotics, and scientific computing in general). In addition, this emerging area of science is also of paramount industrial importance, as progress in this area would collapse the time necessary to discover new catalysts or improve existing ones.

Electrochemical Oxygen Reduction

Author : Pei Kang Shen
Publisher : Springer
ISBN 13 : 9789813360792
Total Pages : 254 pages
Book Rating : 4.3/5 (67 download)

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Book Synopsis Electrochemical Oxygen Reduction by : Pei Kang Shen

Download or read book Electrochemical Oxygen Reduction written by Pei Kang Shen and published by Springer. This book was released on 2022-01-17 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses systematically the theoretical research and the applications of electrochemical oxygen reduction. Oxygen reduction reaction is a common issue in electrochemistry, but is also an important process involved in the field of energy, cryogenic fuel cells, metal–air cells, oxygen sensors and hydrogen peroxide preparation. This book is divided into 6 chapters; it starts with a description of dynamic mechanisms, followed by a detailed introduction on the related experimental methods and related catalyst preparation technology. By providing the basic methods and testing techniques, and by demonstrating their applications, it helps readers gain a better understanding of oxygen reduction reactions, making it a valuable resource for the industrialization of scientific research achievements. Accordingly, the book appeals to a broad readership, particularly graduate students, those working at universities and research organizations, and industrial researchers.

Chemical Kinetics

Author : Luis Arnaut
Publisher : Elsevier
ISBN 13 : 0080469345
Total Pages : 563 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Chemical Kinetics by : Luis Arnaut

Download or read book Chemical Kinetics written by Luis Arnaut and published by Elsevier. This book was released on 2006-12-21 with total page 563 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational. Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses.* Looking at atoms and molecules, and how molecular structures change with time. * Providing practical examples and detailed theoretical calculations* Of special interest to Industrial Chemistry and Biochemistry

Hydrogen Bonding - New Insights

Author : Slawomir Grabowski
Publisher : Springer Science & Business Media
ISBN 13 : 140204853X
Total Pages : 536 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Hydrogen Bonding - New Insights by : Slawomir Grabowski

Download or read book Hydrogen Bonding - New Insights written by Slawomir Grabowski and published by Springer Science & Business Media. This book was released on 2006-10-07 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book uses examples from experimental studies to illustrate theoretical investigations, allowing greater understanding of hydrogen bonding phenomena. The most important topics in recent studies are covered. This volume is an invaluable resource that will be of particular interest to physical and theoretical chemists, spectroscopists, crystallographers and those involved with chemical physics.

The Mathematics and Topology of Fullerenes

Author : Franco Cataldo
Publisher : Springer Science & Business Media
ISBN 13 : 9400702213
Total Pages : 294 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis The Mathematics and Topology of Fullerenes by : Franco Cataldo

Download or read book The Mathematics and Topology of Fullerenes written by Franco Cataldo and published by Springer Science & Business Media. This book was released on 2011-12-01 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Mathematics and Topology of Fullerenes presents a comprehensive overview of scientific and technical innovations in theoretical and experimental studies. Topics included in this multi-author volume are: Clar structures for conjugated nanostructures; counting polynomials of fullerenes; topological indices of fullerenes; the wiener index of nanotubes; toroidal fullerenes and nanostars; C60 Structural relatives: a topological study; local combinatorial characterization of fullerenes; computation of selected topological indices of C60 and C80 Fullerenes via the Gap Program; 4valent- analogues of fullerenes; a detailed atlas of Kekule structures of C60. The Mathematics and Topology of Fullerenes is targeted at advanced graduates and researchers working in carbon materials, chemistry and physics.

The Structure of Ionic Liquids

Author : Ruggero Caminiti
Publisher : Springer Science & Business Media
ISBN 13 : 3319016989
Total Pages : 202 pages
Book Rating : 4.3/5 (19 download)

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Book Synopsis The Structure of Ionic Liquids by : Ruggero Caminiti

Download or read book The Structure of Ionic Liquids written by Ruggero Caminiti and published by Springer Science & Business Media. This book was released on 2013-11-09 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume describes the most recent findings on the structure of ILs interpreted through cutting-edge experimental and theoretical methods. Research in the field of ionic liquids (ILs) keeps a fast and steady pace. Since these new-generation molten salts first appeared in the chemistry and physics landscape, a large number of new compounds has been synthesized. Most of them display unexpected behaviour and possess stunning properties. The coverage in this book ranges from the mesoscopic structure of ILs to their interaction with proteins. The reader will learn how diffraction techniques (small and large angle X-Ray and neutron scattering, powder methods), X-Ray absorption spectroscopies (EXAFS/XANES), optical methods (IR, RAMAN), NMR and calorimetric methods can help the study of ILs, both as neat liquids and in mixtures with other compounds. It will enable the reader to choose the best method to suit their experimental needs. A detailed survey of theoretical methods, both quantum-chemical and classical, and of their predictive power will accompany the exposition of experimental ones. This book is a must read for postgraduate students, for post-docs, and for researchers who are interested in understanding the structural properties of ILs.

Principles of Chemical Vapor Deposition

Author : Daniel Dobkin
Publisher : Springer Science & Business Media
ISBN 13 : 9781402012488
Total Pages : 298 pages
Book Rating : 4.0/5 (124 download)

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Book Synopsis Principles of Chemical Vapor Deposition by : Daniel Dobkin

Download or read book Principles of Chemical Vapor Deposition written by Daniel Dobkin and published by Springer Science & Business Media. This book was released on 2003-04-30 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles of Chemical Vapor Deposition provides a simple introduction to heat and mass transfer, surface and gas phase chemistry, and plasma discharge characteristics. In addition, the book includes discussions of practical films and reactors to help in the development of better processes and equipment. This book will assist workers new to chemical vapor deposition (CVD) to understand CVD reactors and processes and to comprehend and exploit the literature in the field. The book reviews several disparate fields with which many researchers may have only a passing acquaintance, such as heat and mass transfer, discharge physics, and surface chemistry, focusing on key issues relevant to CVD. The book also examines examples of realistic industrial reactors and processes with simplified analysis to demonstrate how to apply the principles to practical situations. The book does not attempt to exhaustively survey the literature or to intimidate the reader with irrelevant mathematical apparatus. This book is as simple as possible while still retaining the essential physics and chemistry. The book is generously illustrated to assist the reader in forming the mental images which are the basis of understanding.

Earth's Climate Response to a Changing Sun

Author : Katja Matthes
Publisher :
ISBN 13 : 9782759818495
Total Pages : 0 pages
Book Rating : 4.8/5 (184 download)

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Book Synopsis Earth's Climate Response to a Changing Sun by : Katja Matthes

Download or read book Earth's Climate Response to a Changing Sun written by Katja Matthes and published by . This book was released on 2021 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: For centuries, scientists have been fascinated by the role of the Sun in the Earth's climate system. Recent discoveries, outlined in this book, have gradually unveiled a complex picture, in which our variable Sun affects the climate variability via a number of subtle pathways, the implications of which are only now becoming clear. This handbook provides the scientifically curious, from undergraduate students to policy makers with a complete and accessible panorama of our present understanding of the Sun-climate connection. 61 experts from different communities have contributed to it, which reflects the highly multidisciplinary nature of this topic. The handbook is organised as a mosaic of short chapters, each of which addresses a specific aspect, and can be read independently. The reader will learn about the assumptions, the data, the models, and the unknowns behind each mechanism by which solar variability may impact climate variability. None of these mechanisms can adequately explain global warming observed since the 1950s. However, several of them do impact climate variability, in particular on a regional level. This handbook aims at addressing these issues in a factual way, and thereby challenge the reader to sharpen his/her critical thinking in a debate that is frequently distorted by unfounded claims.

Quantum Mechanics in Chemistry

Author : George C. Schatz
Publisher : Courier Corporation
ISBN 13 : 0486136728
Total Pages : 386 pages
Book Rating : 4.4/5 (861 download)

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Book Synopsis Quantum Mechanics in Chemistry by : George C. Schatz

Download or read book Quantum Mechanics in Chemistry written by George C. Schatz and published by Courier Corporation. This book was released on 2012-04-30 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced graduate-level text looks at symmetry, rotations, and angular momentum addition; occupation number representations; and scattering theory. Uses concepts to develop basic theories of chemical reaction rates. Problems and answers.

Specific Heats at Low Temperatures

Author : Erode Gopal
Publisher : Springer Science & Business Media
ISBN 13 : 1468490818
Total Pages : 246 pages
Book Rating : 4.4/5 (684 download)

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Book Synopsis Specific Heats at Low Temperatures by : Erode Gopal

Download or read book Specific Heats at Low Temperatures written by Erode Gopal and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work was begun quite some time ago at the University of Oxford during the tenure of an Overseas Scholarship of the Royal Commission for the Exhibition of 1851 and was completed at Banga lore when the author was being supported by a maintenance allowance from the CSIR Pool for unemployed scientists. It is hoped that significant developments taking place as late as the beginning of 1965 have been incorporated. The initial impetus and inspiration for the work came from Dr. K. Mendelssohn. To him and to Drs. R. W. Hill and N. E. Phillips, who went through the whole of the text, the author is obliged in more ways than one. For permission to use figures and other materials, grateful thanks are tendered to the concerned workers and institutions. The author is not so sanguine as to imagine that all technical and literary flaws have been weeded out. If others come across them, they may be charitably brought to the author's notice as proof that physics has become too vast to be comprehended by a single onlooker. E. S. RAJA GoPAL Department of Physics Indian Institute of Science Bangalore 12, India November 1965 v Contents Introduction ................................................................. .

NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species

Author : Bonnie J. McBride
Publisher :
ISBN 13 :
Total Pages : 300 pages
Book Rating : 4.:/5 (317 download)

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Book Synopsis NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species by : Bonnie J. McBride

Download or read book NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species written by Bonnie J. McBride and published by . This book was released on 2002 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Nonequilibrium Molecular Dynamics

Author : Billy D. Todd
Publisher : Cambridge University Press
ISBN 13 : 0521190096
Total Pages : 371 pages
Book Rating : 4.5/5 (211 download)

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Book Synopsis Nonequilibrium Molecular Dynamics by : Billy D. Todd

Download or read book Nonequilibrium Molecular Dynamics written by Billy D. Todd and published by Cambridge University Press. This book was released on 2017-03-10 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.

Sustainable Ammonia Production

Author : Inamuddin
Publisher : Springer Nature
ISBN 13 : 3030351068
Total Pages : 140 pages
Book Rating : 4.0/5 (33 download)

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Book Synopsis Sustainable Ammonia Production by : Inamuddin

Download or read book Sustainable Ammonia Production written by Inamuddin and published by Springer Nature. This book was released on 2020-01-09 with total page 140 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents sustainable synthetic pathways and modern applications of ammonia. It focuses on the production of ammonia using various catalytic systems and its use in fuel cells, membrane, agriculture, and renewable energy sectors. The book highlights the history, investigation, and development of sustainable pathways for ammonia production, current challenges, and state-of-the-art reviews. While discussing industrial applications, it fills the gap between laboratory research and viable applications in large-scale production.