Surface Reactions
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Surface Reactions
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Author : R.J. Madix
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Surface Reactions written by R.J. Madix and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Technology & Engineering categories.
A treatment of the important aspects of physical chemistry on metal surfaces, including selective oxidation, desulfurization, cyclization, metal-organic chemical vapor deposition, alkane activation and hydrogen dissociation dynamics. Case studies focus on on the chemistry of selected systems, rather than the techniques, to convey the excitement of recent developments.
Reactions At Solid Surfaces
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Author : Gerhard Ertl
language : en
Publisher: John Wiley & Sons
Release Date : 2010-06-17
Reactions At Solid Surfaces written by Gerhard Ertl 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 2010-06-17 with Science categories.
Expanding on the ideas first presented in Gerhard Ertl's acclaimed Baker Lectures at Cornell University, Reactions at Solid Surfaces comprises an authoritative, self-contained, book-length introduction to surface reactions for both professional chemists and students alike. Outlining our present understanding of the fundamental processes underlying reactions at solid surfaces, the book provides the reader with a complete view of how chemistry works at surfaces, and how to understand and probe the dynamics of surface reactions. Comparing traditional surface probes with more modern ones, and bringing together various disciplines in a cohesive manner, Gerhard Ertl's Reactions at Solid Surfaces serves well as a primary text for graduate students in introductory surface science or chemistry, as well as a self-teaching resource for professionals in surface science, chemical engineering, or nanoscience.
Quantum Chemical Studies Of Deposition And Catalytic Surface Reactions
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Author : Emil Kalered
language : en
Publisher: Linköping University Electronic Press
Release Date : 2018-06-19
Quantum Chemical Studies Of Deposition And Catalytic Surface Reactions written by Emil Kalered and has been published by Linköping University Electronic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-06-19 with categories.
Quantum chemical calculations have been used to model chemical reactions in epitaxial growth of silicon carbide by chemical vapor deposition (CVD) processes and to study heterogeneous catalytic reactions for methanol synthesis. CVD is a common method to produce high-quality materials and e.g. thin films in the semiconductor industry, and one of the many usages of methanol is as a promising future renewable and sustainable energy carrier. To optimize the chemical processes it is essential to understand the reaction mechanisms. A comprehensive theoretical model for the process is therefore desired in order to be able to explore various variables that are difficult to investigate in situ. In this thesis reaction paths and reaction energies are computed using quantum chemical calculations. The quantum-chemical results can subsequently be used as input for thermodynamic, kinetic and computational fluid dynamics modelling in order to obtain data directly comparable with the experimental observations. For the CVD process, the effect of halogen addition to the gas mixture is studied by modelling the adsorption and diffusion of SiH2, SiCl2 and SiBr2 on the (0001?) 4H-SiC surface. SiH2 was found to bind strongest to the surface and SiBr2 binds slightly stronger than the SiCl2 molecule. The diffusion barrier is shown to be lower for SiH2 than for SiBr2 and SiCl2 which have similar barriers. SiBr2 and SiCl2 are found to have similar physisorption energies and bind stronger than the SiH2 molecule. Gibbs free-energy calculations also indicate that the SiC surface is not fully hydrogen terminated at CVD conditions since missing-neighboring pair of surface hydrogens is found to be common. Calculations for the (0001) surface show that SiCl, SiCl2, SiHCl, SiH, and SiH2 likely adsorb on a methylene site, but the processes are thermodynamically less favorable than their reverse reactions. However, the adsorbed products may be stabilized by subsequent surface reactions to form a larger structure. The formation of these larger structures is found to be fast enough to compete with the desorption processes. Also the Gibbs free energies for adsorption of Si atoms, SiX, SiX2, and SiHX where X is F or Br are presented. Adsorption of Si atoms is shown to be the most thermodynamically favorable reaction followed by SiX, SiHX, and SiX2, X being a halide. The results in this study suggest that the major Si contributors in the SiC–CVD process are Si atoms, SiX and SiH. Methanol can be synthesized from gaseous carbon dioxide and hydrogen using solid metal-metal oxide mixtures acting as heterogeneous catalysts. Since a large surface area of the catalyst enhances the speed of the heterogeneous reaction, the use of nanoparticles (NP) is expected to be advantageous due to the NPs’ large area to surface ratio. The plasma-induced creation of copper NPs is investigated. One important element during particle growth is the charging process where the variation of the work function (W) with particle size is a key quantity, and the variation becomes increasingly pronounced at smaller NP sizes. The work functions are computed for a set of NP charge numbers, sizes and shapes, using copper as a case study. A derived analytical expression for W is shown to give quite accurate estimates provided that the diameter of the NP is larger than about a nanometer and that the NP has relaxed to close to a spherical shape. For smaller sizes W deviates from the approximative expression, and also depends on the charge number. Some consequences of these results for NP charging process are outlined. Key reaction steps in the methanol synthesis reaction mechanism using a Cu/ZrO2 nanoparticle catalyst is investigated. Two different reaction paths for conversion of CO2 to CO is studied. The two paths result in the same complete reaction 2 CO2 ? 2 CO + O2 where ZrO2 (s) acts as a catalyst. The highest activation energies are significantly lower compared to that of the gas phase reaction. The presence of oxygen vacancies at the surface appear to be decisive for the catalytic process to be effective. Studies of the reaction kinetics show that when oxygen vacancies are present on the ZrO2 surface, carbon monoxide is produced within a microsecond. The IR spectra of CO2 and H2 interacting with ZrO2 and Cu under conditions that correspond to the catalyzed CH3OH production process is also studied experimentally and compared to results from the theoretical computations. Surface structures and gas-phase molecules are identified through the spectral lines by matching them to specific vibrational modes from the literature and from the new computational results. Several surface structures are verified and can be used to pin point surface structures in the reaction path. This gives important information that help decipher how the reaction mechanism of the CO2 conversion and ultimately may aid to improve the methanol synthesis process.
Surface Reactions
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Author : Robert J. Madix
language : en
Publisher: Springer Verlag
Release Date : 1994-01-01
Surface Reactions written by Robert J. Madix and has been published by Springer Verlag this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-01-01 with Science categories.
Atom Resolved Surface Reactions
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Author : Philip Rosser Davies
language : en
Publisher: Royal Society of Chemistry
Release Date : 2008
Atom Resolved Surface Reactions written by Philip Rosser Davies 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 2008 with Science categories.
This book offers a unique perspective of the impact of scanning probe microscopies on our understanding of the chemistry of the surface at the nanoscale. Research oriented, with the concepts gleaned from Scanning Tunnelling Microscopy being related to the more established and accepted views in surface chemistry and catalysis the authors have addresses the question "How do the models based on classical spectroscopic and kinetic studies stand up to scrutiny at the atom - resolved level?". In taking this approach the reader, new to the field of surface chemistry, should be able to obtain a perspective on how the evidence from STM confirms or questions long standing tenets. An emphasis is given to "how did we get to where we are now" and a large number of figures from the literature are included along with suggestions for further reading. Topics discussed include: - the dynamics of oxygen chemisorption at metal surfaces - control of oxygen states and surface reconstruction - dissociative chemisorption of diatomic and hydrocarbon molecules - nanoparticles and chemical reactivity - STM at high pressures - structural studies of sulfur containing molecules and molecular templating This book will appeal to all those who wish to become familiar with the contribution Scanning Tunnelling Microscopy has made to the understanding of the field of surface chemistry and heterogeneous catalysis and also to those who are new to catalysis, a fascinating and important area of chemistry.
Aspects Of The Kinetics And Dynamics Of Surface Reactions
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Author : Workshop on Aspects of the Kinetics and Dynamics of Surface Reactions, la Jolla Institute, 1979
language : en
Publisher:
Release Date : 1980
Aspects Of The Kinetics And Dynamics Of Surface Reactions written by Workshop on Aspects of the Kinetics and Dynamics of Surface Reactions, la Jolla Institute, 1979 and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1980 with Surfaces (Physics) categories.
An Introduction To Kinetic Monte Carlo Simulations Of Surface Reactions
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Author : A.P.J. Jansen
language : en
Publisher: Springer
Release Date : 2012-05-31
An Introduction To Kinetic Monte Carlo Simulations Of Surface Reactions written by A.P.J. Jansen and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-05-31 with Science categories.
Kinetic Monte Carlo (kMC) simulations still represent a quite new area of research, with a rapidly growing number of publications. Broadly speaking, kMC can be applied to any system describable as a set of minima of a potential-energy surface, the evolution of which will then be regarded as hops from one minimum to a neighboring one. The hops in kMC are modeled as stochastic processes and the algorithms use random numbers to determine at which times the hops occur and to which neighboring minimum they go. Sometimes this approach is also called dynamic MC or Stochastic Simulation Algorithm, in particular when it is applied to solving macroscopic rate equations. This book has two objectives. First, it is a primer on the kMC method (predominantly using the lattice-gas model) and thus much of the book will also be useful for applications other than to surface reactions. Second, it is intended to teach the reader what can be learned from kMC simulations of surface reaction kinetics. With these goals in mind, the present text is conceived as a self-contained introduction for students and non-specialist researchers alike who are interested in entering the field and learning about the topic from scratch.
Principles Of Adsorption And Reaction On Solid Surfaces
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Author : Richard I. Masel
language : en
Publisher: John Wiley & Sons
Release Date : 1996-03-22
Principles Of Adsorption And Reaction On Solid Surfaces written by Richard I. Masel 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 1996-03-22 with Technology & Engineering categories.
Principles of Adsorption and Reaction on Solid Surfaces As with other books in the field, Principles of Adsorption and Reaction on Solid Surfaces describes what occurs when gases come in contact with various solid surfaces. But, unlike all the others, it also explains why. While the theory of surface reactions is still under active development, the approach Dr. Richard Masel takes in this book is to outline general principles derived from thermodynamics and reaction rate theory that can be applied to reactions on surfaces, and to indicate ways in which these principles may be applied. The book also provides a comprehensive treatment of the latest quantitative surface modeling techniques with numerous examples of their use in the fields of chemical engineering, physical chemistry, and materials science. A valuable working resource and an excellent graduate-level text, Principles of Adsorption and Reaction on Solid Surfaces provides readers with: * A detailed look at the latest advances in understanding and quantifying reactions on surfaces * In-depth reviews of all crucial background material * 40 solved examples illustrating how the methods apply to catalysis, physical vapor deposition, chemical vapor deposition, electrochemistry, and more * 340 problems and practice exercises * Sample computer programs * Universal plots of many key quantities * Detailed, class-tested derivations to help clarify key results The recent development of quantitative techniques for modeling surface reactions has led to a number of exciting breakthroughs in our understanding of what happens when gases come in contact with solid surfaces. While many books have appeared describing various experimental modeling techniques and the results obtained through their application, until now, there has been no single-volume reference devoted to the fundamental principles governing the processes observed. The first book to focus on governing principles rather than experimental techniques or specific results, Principles of Adsorption and Reaction on Solid Surfaces provides students and professionals with a quantitative treatment of the application of principles derived from the fields of thermodynamics and reaction rate theory to the investigation of gas adsorption and reaction on solid surfaces. Writing for a broad-based audience including, among others, chemical engineers, chemists, and materials scientists, Dr. Richard I. Masel deftly balances basic background in areas such as statistical mechanics and kinetics with more advanced applications in specialized areas. Principles of Adsorption and Reaction on Solid Surfaces was also designed to provide readers an opportunity to quickly familiarize themselves with all of the important quantitative surface modeling techniques now in use. To that end, the author has included all of the key equations involved as well as numerous real-world illustrations and solved examples that help to illustrate how the equations can be applied. He has also provided computer programs along with universal plots that make it easy for readers to apply results to their own problems with little computational effort. Principles of Adsorption and Reaction on Solid Surfaces is a valuable working resource for chemical engineers, physical chemists, and materials scientists, and an excellent text for graduate students in those disciplines.
Atom Resolved Surface Reactions
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Author : P R Davies
language : en
Publisher: Royal Society of Chemistry
Release Date : 2007-11-07
Atom Resolved Surface Reactions written by P R Davies 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 2007-11-07 with Science categories.
This book offers a unique perspective of the impact of scanning probe microscopes on our understanding of the chemistry of the surface at the nanoscale. Research oriented, with the concepts gleaned from Scanning Tunnelling Microscopy being related to the more established and accepted views in surface chemistry and catalysis, the authors have addressed the question "How do the models based on classical spectroscopic and kinetic studies stand up to scrutiny at the atom-resolved level?". In taking this approach the reader, new to the field of surface chemistry, should be able to obtain a perspective on how the evidence from STM confirms or questions long standing tenets. An emphasis is given to "how did we get to where we are now" and a large number of figures from the literature are included along with suggestions for further reading. Topics discussed include: - the dynamics of oxygen chemisorption at metal surfaces - control of oxygen states and surface reconstruction - dissociative chemisorption of diatomic and hydrocarbon molecules - nanoparticles and chemical reactivity - STM at high pressures - structural studies of sulfur containing molecules and molecular templating This book will appeal to all those who wish to become familiar with the contribution Scanning Tunnelling Microscopy has made to the understanding of the field of surface chemistry and heterogeneous catalysis and also to those who are new to catalysis, a fascinating and important area of chemistry.
Reactions Of Organic Molecules On Metal Surfaces Studied By Stm
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Author : Markus Wahl
language : en
Publisher: Cuvillier Verlag
Release Date : 2007
Reactions Of Organic Molecules On Metal Surfaces Studied By Stm written by Markus Wahl and has been published by Cuvillier Verlag this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with categories.