عنوان

Theoretical aspects of heterogeneous catalysis /

(Number (ISBN

0306476673

(Number (ISBN

6610201528

(Number (ISBN

9780306476679

(Number (ISBN

9786610201525

Erroneous ISBN

1402001274

Erroneous ISBN

9781402001277

Number

b800885

Title Proper

Theoretical aspects of heterogeneous catalysis /

General Material Designation

[Book]

First Statement of Responsibility

edited by Marco Antonio Chaer Nascimento.

Place of Publication, Distribution, etc.

Boston, MA :

Name of Publisher, Distributor, etc.

Kluwer Academic Publishers,

Date of Publication, Distribution, etc.

©2001.

Specific Material Designation and Extent of Item

1 online resource (ix, 256 pages) :

Other Physical Details

illustrations

Series Title

Progress in theoretical chemistry and physics ;

Volume Designation

v. 8

Text of Note

Includes bibliographical references and index.

Text of Note

Cover -- Table of Contents -- Preface -- Theoretical Study of Reactions Catalyzed by Acidic Zeolite -- Quantum Chemical Modeling the Location of Extraframework Metal Cations in Zeolites -- Chemical Reactions of Alkanes Catalyzed by Zeolites -- Ab Initio Simulations of Zeolites Reactivity -- Modelling of Oxide-Supported Metals -- Elementary Steps of Catalytic Processes on Metallic and Bimetallic Surfaces -- Role of Point Deffects in the Catalytic Activation of Pd Atoms Supported on the MgO Surface -- The Valency Effect on Reaction Pathways in Heterogeneous Catalysis : Insight from Density Functional Theory Calculations -- The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces -- Theoretical Approaches of the Reactivity at MgO (100) and TiO2 (110) Surfaces.

0

Text of Note

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.

Title

Theoretical aspects of heterogeneous catalysis.

International Standard Book Number

1402001274

Heterogeneous catalysis.

Heterogeneous catalysis.

SCIENCE-- Chemistry-- Physical & Theoretical.

SCI-- 013050

Number

Edition

Class number

Book number

Nascimento, Marco Antonio Chaer.

Date of Transaction

20201207131417.0

Cataloguing Rules (Descriptive Conventions))

pn

Electronic name

[Book]

Y