Physics of surface, interface and cluster catalysis /

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 c...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Kasai, H. (Hideaki), 1952- (Editor ), Esca<U+0084>no, Mary Clare Sison (Editor )
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2016]
Colección:IOP (Series). Release 2.
IOP expanding physics.
Temas:
Catalysis.
Surfaces (Physics)
SCIENCE / Physics / Condensed Matter.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 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
  • 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.

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