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dc.creatorJakšić, Olga
dc.creatorSpasenović, Marko
dc.creatorJakšić, Zoran
dc.creatorVasiljević-Radović, Dana
dc.date.accessioned2020-12-11T08:09:07Z
dc.date.available2020-12-11T08:09:07Z
dc.date.issued2020
dc.identifier.issn2571-9637
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4008
dc.description.abstractSurface 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.en
dc.language.isoensr
dc.publisherMDPIsr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//sr
dc.rightsopenAccesssr
dc.sourceSurfacessr
dc.subjectadsorption kineticssr
dc.subjectbinding sitessr
dc.subjectgraphenesr
dc.subjectmultiscale modelingsr
dc.titleMonolayer Gas Adsorption on Graphene-Based Materials: Surface Density of Adsorption Sites and Adsorption Capacityen
dc.typearticlesr
dc.rights.licenseBYsr
dcterms.abstractВасиљевић-Радовић, Дана; Јакшић, Олга; Спасеновић, Марко; Јакшић, Зоран;
dc.rights.holderThe Authorssr
dc.citation.volume3
dc.citation.issue3
dc.citation.spage423
dc.citation.epage432
dc.identifier.doi10.3390/surfaces3030031
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/18447/2020.M53.04.OJ.surfacesADcentersGraphene.pdf
dc.type.versionpublishedVersionsr


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