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Theoretical Aspects of Heterogeneous Catalysis 1st Edition by Marco Antonio Chaer Nascimento ISBN 1402001274 9781402001277

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Theoretical Aspects of Heterogeneous Catalysis 8 2001° Edition Marco Antonio Chaer Nascimento (Editor) Digital Instant Download

Author(s): Marco Antonio Chaer Nascimento (editor)
ISBN(s): 9781402001277, 1402001274
Edition: 2001°
File Details: PDF, 9.67 MB
Year: 2001
Language: english
SKU: EB-23490110 Category: Tag:

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ISBN 10: 1402001274
ISBN 13: 9781402001277
Author: Marco Antonio Chaer Nascimento

Heterogeneous catalysis is a fascinating and complex subject of utmost importance in the present day. Its immense technological and economical importance and the inherent complexity of the catalytic phenomena have stimulated theoretical and experimental studies by a broad spectrum of scientists, including chemists, physicists, chemical engineers, and material scientists. Computational and theoretical techniques are now having a major impact in this field. This book aims to illustrate and discuss the subject of heterogeneous catalysis and to show the current capabilities of the theoretical and computational methods for studying the various steps (diffusion, adsorption, chemical reaction) of heterogeneous catalytic process involving zeolites, metal oxides, and transition metal surfaces. The book covers:

  • the use of techniques of computational chemistry to simulate zeolites, metallic and bimetallic surfaces, and oxide-supported metals;
  • the impact of simulation methods on the understanding of the diffusion and adsorption of molecules and cations within the pores of zeolites, and also on the adsorption of molecules on metal and metal-oxide surfaces; and
  • the applications of quantum-mechanical methods to the study of the reaction mechanism and pathways of the adsorbed molecules.

This book is recommended primarily to scientists and graduate students conducting research in the fields of heterogeneous catalysis and surface science. It will also be valuable to advanced undergraduate students wishing to become acquainted with the latest developments in these exciting fields of research, and to experimentalists seeking theoretical support for interpreting their results.

Theoretical Aspects of Heterogeneous Catalysis 1st Table of contents:

  1. Theoretical Study of Reactions Catalyzed by Acidic Zeolite
    Explores quantum chemical models for reactions facilitated by acidic zeolites.

  2. Quantum Chemical Modeling of the Location of Extraframework Metal Cations in Zeolites
    Discusses the placement of metal cations within zeolite structures using quantum chemistry.

  3. Chemical Reactions of Alkanes Catalyzed by Zeolites
    Examines the mechanisms of alkane transformations in zeolite catalysts.

  4. Ab Initio Simulations of Zeolite Reactivity
    Presents computational studies on the reactivity of zeolite materials.

  5. Modeling of Oxide-Supported Metals
    Investigates the behavior of metal catalysts supported on oxide surfaces.

  6. Elementary Steps of Catalytic Processes on Metallic and Bimetallic Surfaces
    Analyzes the fundamental steps in catalytic reactions on metal surfaces.

  7. Role of Point Defects in the Catalytic Activation of Pd Atoms Supported on the MgO Surface
    Studies how surface defects influence the activation of palladium on magnesium oxide.

  8. The Valency Effect on Reaction Pathways in Heterogeneous Catalysis: Insight from Density Functional Theory Calculations
    Explores how the valency of atoms affects reaction pathways in catalysis.

  9. The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces
    Examines the adsorption characteristics of acetylene and ethylene on metal surfaces.

  10. Theoretical Approaches to the Reactivity at MgO(100) and TiO₂(110) Surfaces
    Discusses theoretical models of reactivity on specific oxide surfaces.

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Tags: Marco Antonio Chaer Nascimento, Theoretical Aspects, Heterogeneous Catalysis