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Author : Hans Hjelmberg
Publisher :
ISBN 13 :
Total Pages : 30 pages
Book Rating : 4.:/5 (186 download)
Download or read book A theoretical study of hydrogen chemisorption on free-electron-like metals written by Hans Hjelmberg and published by . This book was released on 1978 with total page 30 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Jens Kehlet Nørskov
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (471 download)
Download or read book A Theoretical Study of Hydrogen Impurities in Free Electron Like Metals written by Jens Kehlet Nørskov and published by . This book was released on 1979 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : J. R. Smith
Publisher : Springer Science & Business Media
ISBN 13 : 364281431X
Total Pages : 247 pages
Book Rating : 4.6/5 (428 download)
Download or read book Theory of Chemisorption written by J. R. Smith and published by Springer Science & Business Media. This book was released on 2013-03-08 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: The theory of the chemical interaction of molecules with surfaces has advanced handsomely in the last few years. This is due in part to the application of the entire arsenal of bulk solid-state theory and molecular quantum chemistry methods. This considerable activity was stimulated by an outpouring of experimental data, particularly of photoemission spectra. In many cases the theoretical techniques are now such that accurate, atomistic pictures of chemisorption phenomena are computed from first principles. This level of capability has been reached only recently, and has not been described anywhere in a comprehensive manner. The purpose of this monograph is to review these recent advances and, at the same time, to indicate a number of important questions which have not been answered. We discuss chemisorption on oxides, semiconductors, and both simple and transition metals. Solid surfaces as well as clusters are considered. While the review should be valuable to workers in the field, care has been taken to make the chapters understandable to the nonspecialist.
Download or read book Theoretical Studies of Chemisorption on Transition Metal Surfaces written by and published by . This book was released on 1978 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemisorption of molecules on solid surfaces, the development of a general formalism, and specific applications to the hydrogen-titanium system were studied. For H2 on Ti, the goal is a determination of the energetics of adsorption and molecular dissociation as a function of surface site and a general description of bonding in the surface region including the response of the lattice to the absorbate. (FS).
Author : G. Alefeld
Publisher :
ISBN 13 :
Total Pages : 420 pages
Book Rating : 4.F/5 ( download)
Download or read book Hydrogen in Metals: Application-oriented properties written by G. Alefeld and published by . This book was released on 1978 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theoretical Studies of Chemisorption on Transition Metal Surfaces written by and published by . This book was released on 1978 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The research is concerned with the theory of chemisorption of molecules on solid surfaces, with applications to the hydrogen-titanium system. The ab initio computational formulation is based on two main ideas: (1) the application of a recently developed approximation technique which utilizes error bounds on electrostatic interactions to achieve a major organizational simplification of the problem, and (2) the definition of a local (surface) region plus the adsorbate in which the partitioning is accomplished by an orbital localization scheme. The first phase of research was concerned primarily with the implementation of basic computational techniques including the approximation of electrostatic interactions, development of multipole expansions, and the direct approximation of the electron density and first order density matrix derived from a given wavefunction based on error bound criteria. A pseudopotential method was developed for the approximation of atomic cores. Calculations on Ti atom, TiH, Ti/sub n/-linear (n = 1-10), Ti9-planar, and Ti9H systems were carried out to test the computational methods and to examine the concept of a local (surface) region defined by the localization transformation. In all linear chain and Ti9-planar cases, the exchange maximization with a designated site gave well localized orbitals, and in the linear chains, the localized orbitals were found to be invariant for n greater than or equal to 4.
Download or read book Theoretical Studies of Chemisorption on Transition-metal Surfaces written by and published by . This book was released on 1982 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The research concerns the theory of chemisorption of molecules on solid surfaces: the development of a general formalism, and specific applications to the hydrogen-titanium system. The objective is to develop a suitable formalism for treating electronic interactions at an ab initio level when both localized and delocalized interactions occur, as in the case of molecular adsorption on a metallic surface. For H2 and CO adsorption on titanium, the goal is a determination of the energetics of adsorption and molecular dissociation as a function of surface site. The first phase of the research concerned primarily the formalism and the second the modeling of the titanium surface, preparatory to the chemisorption studies. The final phase of the research has dealt with applications of the chemisorption theory to several systems: H2 on Ti(0001), CO on Ti(0001), interstitial H in titanium, H on Cu(100) and H2 dissociation on Cu(100). Work on stepped copper surfaces and CO interactions with Ni(100) was also begun. With the exception of the latter two projects now underway, the results of all studies have been published. Brief summaries of the individual projects are included in this report.
Author : Louis Schlapbach
Publisher : Springer Science & Business Media
ISBN 13 : 3540464336
Total Pages : 336 pages
Book Rating : 4.5/5 (44 download)
Download or read book Hydrogen in Intermetallic Compounds II written by Louis Schlapbach and published by Springer Science & Business Media. This book was released on 2006-01-21 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: The topic of hydrogen in an on metals and alloys is important in a number ofdisciplines including solid-state physics, materials science, physical chemistry, and energy technology. This volume treats the dynamics of hydrogen in intermetallic compounds, surface properties, kinetics, and applications of metal hydrides in energy technology. In addition, selected experimental methods are described. The introductory chapter will enable non-specialists to gain an overall picture of the field and to appreciate the relevant scientific issue. The companion volume, Hydrogene in Intermetallic Compounds I, was published as Vol. 63 of Topics in Applied Physics.
Author : Frederick Clifford Tompkins
Publisher :
ISBN 13 :
Total Pages : 392 pages
Book Rating : 4.F/5 ( download)
Download or read book Chemisorption of Gases on Metals written by Frederick Clifford Tompkins and published by . This book was released on 1978 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theoretical Study of the Interaction of Hydrogen with Metals written by and published by . This book was released on 1989 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: X, 134 leaves, bound ill. 29 cm.
Author :
Publisher :
ISBN 13 :
Total Pages : 704 pages
Book Rating : 4.:/5 (31 download)
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Eugene S. Kryachko
Publisher : Springer Science & Business Media
ISBN 13 : 9400919700
Total Pages : 862 pages
Book Rating : 4.4/5 (9 download)
Download or read book Energy Density Functional Theory of Many-Electron Systems written by Eugene S. Kryachko and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 862 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : R. G. Barnes
Publisher :
ISBN 13 :
Total Pages : 336 pages
Book Rating : 4.:/5 (51 download)
Download or read book Hydrogen Storage Materials written by R. G. Barnes and published by . This book was released on 1988 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ames Laboratory, Iowa, USA
Author : Anton Kokalj
Publisher :
ISBN 13 :
Total Pages : 183 pages
Book Rating : 4.:/5 (441 download)
Download or read book A theoretical study of chemisorption and reactions on transition metal surfaces written by Anton Kokalj and published by . This book was released on 2000 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
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ISBN 13 :
Total Pages : 622 pages
Book Rating : 4.0/5 ( download)
Download or read book Energy Research Abstracts written by and published by . This book was released on 1993 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Dennis R. Salahub
Publisher : Springer Science & Business Media
ISBN 13 : 9401128227
Total Pages : 428 pages
Book Rating : 4.4/5 (11 download)
Download or read book Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces written by Dennis R. Salahub and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-ligand interactions are currently being studied in different fields, from a variety of points of view, and recent progress has been substantial. Whole new classes of compounds and reactions have been found; an arsenal of physical methods has been developed; mechanistic detail can be ascertained to an increasingly minute degree; and the theory is being developed to handle systems of ever-growing complexity. As usual, such multidisciplinarity leads to great opportunities, coupled with great problems of communication between specialists. It is in its promotion of interactions across these fields that Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces makes its timely contribution: the tools, both theoretical and experimental, are highly developed, and fundamental questions remain unanswered. The most fundamental of these concerns the nature of the microscopic interactions between metal atoms (clusters, surfaces) and ligands (atoms, molecules, absorbates, reagents, products) and the changes in these interactions during physical and chemical transformation. In Metal-Ligand Interactions, leading experts discuss the following, vital aspects: ab initio theory, semi-empirical theory, density functional theory, complexes and clusters, surfaces, and catalysis.
Author :
Publisher :
ISBN 13 :
Total Pages : 166 pages
Book Rating : 4.:/5 (921 download)
Download or read book Theoretical Study of Hydrogen Adsorption on Armchair (5,5) Single Walled Carbon Nanotubes written by and published by . This book was released on 2008 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt: The chemisorption of hydrogen molecule on pristine and Stone-Wales defect armchair (5,5) SWCNTs of cap-ended C80, C90 and open-ended C70H20 has been investigated using density functional theory (DFT) calculations. The adsorption energies of hydrogen molecule on these various SWCNTs of which the structures treated as the flexible and rigid models were obtained at the B3LYP3-21G and B3LYP/6-31G(d) methods and adsorption mechanism were proposed. It was found that adsorption on the SWCNTs as flexible models are stronger than the rigid models. The adsorption energy of hydrogen addition on C-C bond types I, II and III around the Stone-Wales defect area of all the SWCNTs based on the flexible model are hardly different from their pristine SWCNTs. The adsorption energies on the C1-C2 bond (type I) are higher than on the C1-C3 bond (type II) for the cap-ended C90 and open-ended C70H20. The adsorption on the cap-ended C80 at the C2-C4 bond (type III) is higher than on other bond types. In all cases, the adsorption energies on the B-doped SWCNTs are higher than on their corresponding non-doped SWCNTs.
