Surface density of adsorption sites on an adsorbent (including affinity-based sensors) is one
of the basic input parameters in modeling of process kinetics in adsorption based devices. Yet, there is
no simple expression suitable for fast calculations in current multiscale models. The published
experimental data are often application-specific and related to the equilibrium surface density of
adsorbate molecules. Based on the known density of adsorbed gas molecules and the surface coverage,
both of these in equilibrium, we obtained an equation for the surface density of adsorption sites.
We applied our analysis to the case of pristine graphene and thus estimated molecular dynamics of
adsorption on it. The monolayer coverage was determined for various pressures and temperatures.
The results are verified by comparison with literature data. The results may be applicable to modeling
of the surface density of adsorption sites for gas adsorption on other homogeneous crystallographic
...surfaces. In addition to it, the obtained analytical expressions are suitable for training artificial
neural networks determining the surface density of adsorption sites on a graphene surface based
on the known binding energy, temperature, mass of adsorbate molecules and their affinity towards
graphene. The latter is of interest for multiscale modelling.
TY - JOUR
AU - Jakšić, Olga
AU - Spasenović, Marko
AU - Jakšić, Zoran
AU - Vasiljević-Radović, Dana
PY - 2020
UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4008
AB - Surface density of adsorption sites on an adsorbent (including affinity-based sensors) is one
of the basic input parameters in modeling of process kinetics in adsorption based devices. Yet, there is
no simple expression suitable for fast calculations in current multiscale models. The published
experimental data are often application-specific and related to the equilibrium surface density of
adsorbate molecules. Based on the known density of adsorbed gas molecules and the surface coverage,
both of these in equilibrium, we obtained an equation for the surface density of adsorption sites.
We applied our analysis to the case of pristine graphene and thus estimated molecular dynamics of
adsorption on it. The monolayer coverage was determined for various pressures and temperatures.
The results are verified by comparison with literature data. The results may be applicable to modeling
of the surface density of adsorption sites for gas adsorption on other homogeneous crystallographic
surfaces. In addition to it, the obtained analytical expressions are suitable for training artificial
neural networks determining the surface density of adsorption sites on a graphene surface based
on the known binding energy, temperature, mass of adsorbate molecules and their affinity towards
graphene. The latter is of interest for multiscale modelling.
PB - MDPI
T2 - Surfaces
T1 - Monolayer Gas Adsorption on Graphene-Based Materials: Surface Density of Adsorption Sites and Adsorption Capacity
VL - 3
IS - 3
SP - 423
EP - 432
DO - 10.3390/surfaces3030031
ER -
@article{
author = "Jakšić, Olga and Spasenović, Marko and Jakšić, Zoran and Vasiljević-Radović, Dana",
year = "2020",
abstract = "Surface density of adsorption sites on an adsorbent (including affinity-based sensors) is one
of the basic input parameters in modeling of process kinetics in adsorption based devices. Yet, there is
no simple expression suitable for fast calculations in current multiscale models. The published
experimental data are often application-specific and related to the equilibrium surface density of
adsorbate molecules. Based on the known density of adsorbed gas molecules and the surface coverage,
both of these in equilibrium, we obtained an equation for the surface density of adsorption sites.
We applied our analysis to the case of pristine graphene and thus estimated molecular dynamics of
adsorption on it. The monolayer coverage was determined for various pressures and temperatures.
The results are verified by comparison with literature data. The results may be applicable to modeling
of the surface density of adsorption sites for gas adsorption on other homogeneous crystallographic
surfaces. In addition to it, the obtained analytical expressions are suitable for training artificial
neural networks determining the surface density of adsorption sites on a graphene surface based
on the known binding energy, temperature, mass of adsorbate molecules and their affinity towards
graphene. The latter is of interest for multiscale modelling.",
publisher = "MDPI",
journal = "Surfaces",
title = "Monolayer Gas Adsorption on Graphene-Based Materials: Surface Density of Adsorption Sites and Adsorption Capacity",
volume = "3",
number = "3",
pages = "423-432",
doi = "10.3390/surfaces3030031"
}
Jakšić, O., Spasenović, M., Jakšić, Z.,& Vasiljević-Radović, D.. (2020). Monolayer Gas Adsorption on Graphene-Based Materials: Surface Density of Adsorption Sites and Adsorption Capacity. in Surfaces
MDPI., 3(3), 423-432.
https://doi.org/10.3390/surfaces3030031
Jakšić O, Spasenović M, Jakšić Z, Vasiljević-Radović D. Monolayer Gas Adsorption on Graphene-Based Materials: Surface Density of Adsorption Sites and Adsorption Capacity. in Surfaces. 2020;3(3):423-432.
doi:10.3390/surfaces3030031 .
Jakšić, Olga, Spasenović, Marko, Jakšić, Zoran, Vasiljević-Radović, Dana, "Monolayer Gas Adsorption on Graphene-Based Materials: Surface Density of Adsorption Sites and Adsorption Capacity" in Surfaces, 3, no. 3 (2020):423-432,
https://doi.org/10.3390/surfaces3030031 . .
