Journal of the Iranian Chemical Society, ( ISI ), Volume (19), No (8), Year (2022-4) , Pages (3649-3657)

Title : ( Molecular simulation of methane on various g-C3N4 isomers: collision, adsorption, desorption, and diffusion studies )

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Abstract

The collision, adsorption, desorption, and diffusion of methane on two isomers of graphite carbon nitride (g-C3N4) (heptazine and s-triazine) were investigated using Monte Carlo (MC) and molecular dynamics (MD) simulation. The Langmuir parameters qm & b and the heat of adsorption for heptazine isomer are higher than the s-triazine isomer of the g-C3N4 surface, which shows a higher capacity of methane adsorption and higher interaction of heptazine isomer with methane molecules. The ratio of adsorption rate to the rate of desorption (rads/rdes) of methane for heptazine isomer is higher than s-triazine isomer and decreased by increasing the bulk gas phase pressure for both isomers, but the decreasing rate for s-triazine isomer is higher than heptazine isomer of the g-C3N4 surface. The volume cell and density cell of heptazine isomer than s-triazine isomer increased the higher uptake of methane. Also, the more nitrogen atoms in the heptazine act as active sites for higher adsorption. The calculated diffusion coefficient for s-triazine and heptazine in 298 K were 9.98 × 10–4 cm2/s and 3.96 × 10–4 cm2/s, respectively. The heptazine isomer displayed higher adsorption energy and lower diffusion of methane than the s-triazine isomer.

Keywords

, Collision · Adsorption · Desorption · Diffusion · Isosteric heat · g, C3N4 · Activation energy
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@article{paperid:1089808,
author = {},
title = {Molecular simulation of methane on various g-C3N4 isomers: collision, adsorption, desorption, and diffusion studies},
journal = {Journal of the Iranian Chemical Society},
year = {2022},
volume = {19},
number = {8},
month = {April},
issn = {1735-207X},
pages = {3649--3657},
numpages = {8},
keywords = {Collision · Adsorption · Desorption · Diffusion · Isosteric heat · g-C3N4 · Activation energy},
}

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%0 Journal Article
%T Molecular simulation of methane on various g-C3N4 isomers: collision, adsorption, desorption, and diffusion studies
%A
%J Journal of the Iranian Chemical Society
%@ 1735-207X
%D 2022

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