Reaction Dynamics of Small Molecules at Metal Surfaces PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Reaction Dynamics of Small Molecules at Metal Surfaces PDF full book. Access full book title Reaction Dynamics of Small Molecules at Metal Surfaces by Paul Anthony Samson. Download full books in PDF and EPUB format.
Author: Paul Anthony Samson
Publisher:
ISBN:
Category :
Languages : en
Pages :
Get Book Here
Book Description
Author: Paul Anthony Samson
Publisher:
ISBN:
Category :
Languages : en
Pages :
Get Book Here
Book Description
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages :
Get Book Here
Book Description
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 13
Get Book Here
Book Description
The objective of this project has been to develop realistic theoretical models for gas-surface interactions, with a focus on processes important in heterogeneous catalysis. The dissociative chemisorption of a molecule on a metal is a key step in many catalyzed reactions, and is often the rate-limiting step. We have explored the dissociative chemisorption of H2, H2O and CH4 on a variety of metal surfaces. Most recently, our extensive studies of methane dissociation on Ni and Pt surfaces have fully elucidated its dependence on translational energy, vibrational state and surface temperature, providing the first accurate comparisons with experimental data. We have explored Eley-Rideal and hot atom reactions of H atoms with H- and C-covered metal surfaces. H atom interactions with graphite have also been explored, including both sticking and Eley-Rideal recombination processes. Again, our methods made it possible to explain several experiments studying these reactions. The sticking of atoms on metal surfaces has also been studied. To help elucidate the experiments that study these processes, we examine how the reaction dynamics depend upon the nature of the molecule-metal interaction, as well as experimental variables such as substrate temperature, beam energy, angle of impact, and the internal states of the molecules. Electronic structure methods based on Density Functional Theory are used to compute each molecule-metal potential energy surface. Both time-dependent quantum scattering techniques and quasi-classical methods are used to examine the reaction or scattering dynamics. Much of our effort has been directed towards developing improved quantum methods that can accurately describe reactions, as well as include the effects of substrate temperature (lattice vibration).
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 7
Get Book Here
Book Description
The goal of this study is to gain a better understanding of metal-catalyzed reactions by examining in detail the dynamics of molecule-metal interactions. Much effort has been focused on treating the molecule quantum mechanically when necessary, and including the effects of finite surface temperature. Recently developed time-dependent quantum techniques have been used to compute the dissociative sticking probability of H[sub 2], HD, and D[sub 2] on Cu and Ni surfaces. All molecular degrees of freedom can now be included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of surface impact, and the details of the molecule-metal interaction potential have been examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H and D atoms with gas-phase H and D atoms. Several useful methods for coupling gas particles to the thermal vibrations of the solid have been developed and used in studies of energy transfer and sticking. The trapping of H[sub 2] and other diatomics in weakly bound molecular precursors to dissociative adsorption is also of interest.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 6
Get Book Here
Book Description
The goal of this study is to gain a better understanding of metal- catalyzed reactions via a detailed examination of the dynamics of molecule-metal interactions. Much effort has focused on treating the molecule as quantum mechanically as possible, and including the effects of finite surface temperature. Recently developed time dependent quantum techniques have been used to compute the dissociative sticking probability of H2 on various metal surfaces. All molecular degrees of freedom are included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of the surface impact, and the details of the molecule-metal interaction potential were examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H atoms with gas phase H atoms. Extremely accurate methods for coupling the molecule to the thermal vibrations of the solid have been developed. They are being used in a general study of sticking, as well as to examine the trapping of H2 and other diatomics in weakly bound molecular precursors to dissociative adsorption.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 6
Get Book Here
Book Description
The goal of this study is to gain a better understanding of metal- catalyzed reactions via a detailed examination of the dynamics of molecule-metal interactions. Much effort has focused on treating the molecule as quantum mechanically as possible, and including the effects of finite surface temperature. Recently developed time dependent quantum techniques have been used to compute the dissociative sticking probability of H2 on various metal surfaces. All molecular degrees of freedom are included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of the surface impact, and the details of the molecule-metal interaction potential were examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H atoms with gas phase H atoms. Extremely accurate methods for coupling the molecule to the thermal vibrations of the solid have been developed. They are being used in a general study of sticking, as well as to examine the trapping of H2 and other diatomics in weakly bound molecular precursors to dissociative adsorption.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 7
Get Book Here
Book Description
The goal of this study is to gain a better understanding of metal-catalyzed reactions by examining in detail the dynamics of molecule-metal interactions. Much effort has been focused on treating the molecule quantum mechanically when necessary, and including the effects of finite surface temperature. Recently developed time-dependent quantum techniques have been used to compute the dissociative sticking probability of H2, HD, and D2 on Cu and Ni surfaces. All molecular degrees of freedom can now be included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of surface impact, and the details of the molecule-metal interaction potential have been examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H and D atoms with gas-phase H and D atoms. Several useful methods for coupling gas particles to the thermal vibrations of the solid have been developed and used in studies of energy transfer and sticking. The trapping of H2 and other diatomics in weakly bound molecular precursors to dissociative adsorption is also of interest.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 3
Get Book Here
Book Description
The objective is to develop realistic theoretical models for molecule-metal interactions important in catalysis. The dissociative adsorption of diatomics on metals, Eley-Rideal mechanisms for recombinative desorption, and sticking on surfaces have all been examined. Efficient time dependent quantum scattering techniques have been developed to treat the molecular degrees of freedom and the thermal vibrations of the solid.
Author: Mark Francis Lynch
Publisher:
ISBN:
Category :
Languages : en
Pages :
Get Book Here
Book Description
Author: I. Smith
Publisher: Springer Science & Business Media
ISBN: 1468435574
Category : Science
Languages : en
Pages : 290
Get Book Here
Book Description
During the last 30 years our knowledge and understanding of molecular processes has followed the development of increasingly sophisticated tech niques for studying fast reactions. Although the results are reported in papers and reviews, it is sometimes difficult for those not themselves active in these fields to find their way through the mass of published material. We hope that each book in this series will present a clear account of the present state of knowledge in a particular field of physical chemistry to research workers in related fields, to research students, and for the preparation of undergraduate and post-graduate lectures. Each chapter describes the theoretical develop ment of one area of study and the appropriate experimental techniques; the results presented are chosen to illustrate the theory rather than to attempt a comprehensive review. The first volume published in 1972 was concerned with the reactions of small molecules and free radicals in the gas phase. The development of flash photolysis in the 1950s paved the way by making it possible to generate free radicals in sufficient concentration for a spectroscopic" snapshot" to reveal their molecular structure. Their role in kinetic systems could then be followed directly, rather than be inferred from mechanism. The shock tube enabled gas mixtures to be heated to any desired temperature in a time which was shorter than subsequent chemical reactions. Discharge-flow methods enabled the reactions of atoms and free radicals to be studied directly.
