Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores.
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, 2NO <==> (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 [J. Chem. Phys. 118, 7993 (2003)] on the dimerization reactions confined in the planar slits.
Malijevský
Alexandr
A
Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2BZ, United Kingdom. a.malijevsky@imperial.ac.uk
Lísal
Martin
M