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

0324004 - ÚCHP 2009 RIV US eng J - Journal Article
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. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/05/0725; GA AV ČR 1ET400720507; GA AV ČR KAN400720701
Institutional research plan: CEZ:AV0Z40720504
Keywords : density functional theory * reaction ensemble Monte Carlo * reaction equilibrium
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.093, year: 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.
Permanent Link: http://hdl.handle.net/11104/0171813