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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F09%3A00324004" target="_blank" >RIV/67985858:_____/09:00324004 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/09:00004834 RIV/60461373:22340/09:00022014

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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, transitionlayering, 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, wealso 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.

Czech name

Studie chemické rovnováhy dimerizační reakce v nanopórech pomocí teorie funkcionálu hustoty

Czech description

Pomocí teorie funkcionálu hustoty a Monte Carlo simulace v reakčním souboru byla studována chemická rovnováha NO dimerizační reakce v nanopórech.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Volume of the periodical

130

Issue of the periodical within the volume

16

Country of publishing house

US - UNITED STATES

Number of pages

12

Pages from-to

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UT code for WoS article

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EID of the result in the Scopus database

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