Počet záznamů: 1

Density Functional Study of Chemical Reaction Equilibrium for Dimerization Reactions in Slit and Cylindrical Nanopores

  1. 1.
    0324004 - UCHP-M 2009 RIV US eng J - Článek v odborném periodiku
    Malijevský, Alexandr - Lísal, Martin
    Density Functional Study of Chemical Reaction Equilibrium for Dimerization Reactions in Slit and Cylindrical Nanopores.
    [Studie chemické rovnováhy dimerizační reakce v nanopórech pomocí teorie funkcionálu hustoty.]
    Journal of Chemical Physics. Roč. 130, č. 16 (2009), 164713-1-24 ISSN 0021-9606
    Grant CEP: GA ČR GA203/05/0725; GA AV ČR 1ET400720507; GA AV ČR KAN400720701
    Výzkumný záměr: CEZ:AV0Z40720504
    Klíčová slova: density functional theory * reaction ensemble Monte Carlo * reaction equilibrium
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.093, rok: 2009

    We present a theoretical study of the effects of confinement on chemical reaction equilibrium in slit and cylindrical nanopores. We use a density functional theory (DFT) to investigate the effects of temperature, pore geometry, bulk pressure, transition layering, and capillary condensation on a dimerization reaction that mimics the nitric oxide dimerization reaction, 2 NO = (NO)2, in carbonlike slit and cylindrical nanopores in equilibrium with a vapor reservoir. In addition to the DFT calculations, we also utilize the reaction ensemble Monte Carlo method to supplement the DFT results for reaction conversion. This work is an extension of the previous DFT study by Tripathi and Chapman on the dimerization reactions confined in the planar slits.

    Pomocí teorie funkcionálu hustoty a Monte Carlo simulace v reakčním souboru byla studována chemická rovnováha NO dimerizační reakce v nanopórech.
    Trvalý link: http://hdl.handle.net/11104/0171813