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Physics of surface, interface and cluster catalysis
Title statement Physics of surface, interface and cluster catalysis / [edited by] Hideaki Kasai, Mary Clare Sison Escaño. [elektronický zdroj] Publication Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2016] Phys.des. 1 online resource (various pagings) : illustrations (some color). ISBN 9780750311649 (online) 9780750311663 mobi Edition [IOP release 2] IOP expanding physics, ISSN 2053-2563 Note "Version: 20160301"--Title page verso. Internal Bibliographies/Indexes Note Includes bibliographical references. Contents Preface -- 1. The reactivity of metals based on delocalized electronic states -- 1.1. Introduction -- 1.2. The d-band model -- 1.3. The self-consistent model of chemisorption on surfaces -- 1.4. When the surface electronic properties change : models based on Newns-Anderson -- 1.5. The LDOSEF model -- 1.6. Cluster reactivity and the link to surface models -- 1.7. Summary -- 1.8. Future prospects Content note 2. Physisorption at surfaces -- 2.1. Introduction -- 2.2. Chemisorption vs physisorption -- 2.3. Nonlocal correlation and van der Waals interaction from first principles -- 2.4. Surfaces and adsorbates -- 2.5. Conclusions. 3. The effect of physisorbed states on H2 nuclear spin conversion on metal surfaces -- 3.1. Introduction -- 3.2. Ortho and para H2 -- 3.3. Ortho-para conversion of H2 -- 3.4. Ortho and para hydrogen molecule on metal surfaces -- 3.5. Future prospects -- Appendix. Hyperfine interactions. 4. First principles-based kinetic Monte Carlo simulation in catalysis -- 4.1. Introduction -- 4.2. Rare event dynamics and the timescale problem -- 4.3. The kinetic Monte Carlo trajectory and coarse-grained time evolution -- 4.4. Algorithms and implementation -- 4.5. Applying the kinetic Monte Carlo to heterogeneous catalysis -- 4.6. Conclusion -- 4.7. Future prospects. 5. Quantum states of a hydrogen atom on a solid surface and in a solid subsurface -- 5.1. Introduction -- 5.2. Quantum behavior of a hydrogen atom on a metal surface -- 5.3. Quantum states of hydrogen atom motion on the Pd(111) surface and in the subsurface -- 5.4. Future prospects. 6. Quantum adsorption states of small mass atoms on solid surfaces -- 6.1. Introduction -- 6.2. Ab initio simulation method for small mass atom motion -- 6.3. Quantum simulation results for small atom motion on several solid surfaces -- 6.4. Summary -- 6.5. Future prospects -- 7 Afterword. Notes to Availability Přístup pouze pro oprávněné uživatele Audience Upper-level students and researchers looking for a coherent overview of the latest in the physics of catalysis. Note Způsob přístupu: World Wide Web.. Požadavky na systém: Adobe Acrobat Reader. Another responsib. Kasai, H. (Hideaki), 1952- Esca{tilde}no, Mary Clare Sison, Another responsib. Institute of Physics (Great Britain), Subj. Headings Catalysis. * Surfaces (Physics) * Catalysis. * SCIENCE / Physics / Condensed Matter. Form, Genre elektronické knihy electronic books Country Anglie Language angličtina Document kind Electronic books URL Plný text pro studenty a zaměstnance UPOL 
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Physics of Surface, Interface and Cluster Catalysis reviews the fundamental physics of catalysis from simple surface models through to complex cluster and catalytic structures. It is the first book to provide a coherent collection of the physics of catalysis, and shows how physics has provided and continues to provide clarity and insight into many complex catalysis problems, reviewing both recent developments and prospects for future developments in the field.
Preface -- 1. The reactivity of metals based on delocalized electronic states -- 1.1. Introduction -- 1.2. The d-band model -- 1.3. The self-consistent model of chemisorption on surfaces -- 1.4. When the surface electronic properties change : models based on Newns-Anderson -- 1.5. The LDOSEF model -- 1.6. Cluster reactivity and the link to surface models -- 1.7. Summary -- 1.8. Future prospects2. Physisorption at surfaces -- 2.1. Introduction -- 2.2. Chemisorption vs physisorption -- 2.3. Nonlocal correlation and van der Waals interaction from first principles -- 2.4. Surfaces and adsorbates -- 2.5. Conclusions3. The effect of physisorbed states on H2 nuclear spin conversion on metal surfaces -- 3.1. Introduction -- 3.2. Ortho and para H2 -- 3.3. Ortho-para conversion of H2 -- 3.4. Ortho and para hydrogen molecule on metal surfaces -- 3.5. Future prospects -- Appendix. Hyperfine interactions4. First principles-based kinetic Monte Carlo simulation in catalysis -- 4.1. Introduction -- 4.2. Rare event dynamics and the timescale problem -- 4.3. The kinetic Monte Carlo trajectory and coarse-grained time evolution -- 4.4. Algorithms and implementation -- 4.5. Applying the kinetic Monte Carlo to heterogeneous catalysis -- 4.6. Conclusion -- 4.7. Future prospects5. Quantum states of a hydrogen atom on a solid surface and in a solid subsurface -- 5.1. Introduction -- 5.2. Quantum behavior of a hydrogen atom on a metal surface -- 5.3. Quantum states of hydrogen atom motion on the Pd(111) surface and in the subsurface -- 5.4. Future prospects6. Quantum adsorption states of small mass atoms on solid surfaces -- 6.1. Introduction -- 6.2. Ab initio simulation method for small mass atom motion -- 6.3. Quantum simulation results for small atom motion on several solid surfaces -- 6.4. Summary -- 6.5. Future prospects -- 7 Afterword.
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