Simulation of the adsorption and transport of CO2 on faujasite surfaces

Jennifer C. Crabtree, Marco Molinari, Stephen C. Parker, John A. Purton

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We have investigated the effect of surfaces on the adsorption and transport of CO2 with faujasite (FAU) using molecular dynamics. We modeled the {111}, {011}, and {100} surfaces of FAU. The {011} and {100} surfaces have incomplete sodalite cages, which adsorb CO2 more favorably than the most stable {111} surface where the sodalite cages are intact. The surfaces of siliceous, sodium, and potassium FAU were modeled to compare the effect of zeolite composition. The results show that CO2 diffusion through the surface is intermediate between diffusion in the zeolite and in bulk CO 2 above the surface. In siliceous FAU the diffusion of bulk CO 2 is reduced by 42% in the surface region and 61% in the zeolite. CO2 diffusion is reduced by up to 83% inside aluminosilicate zeolites compared to siliceous. However, the surface adsorption of CO2 is more affected by the surface structure than the composition, and at the surface there are dense layers of adsorbed CO2 indicating sites of enhanced adsorption with reduced diffusion across them, particularly associated with the incomplete sodalite cages. Thus, we suggest that spherical particles with these surface sites are likely to be more effective sorbents than {111} faceted particles.

Original languageEnglish
Pages (from-to)21778-21787
Number of pages10
JournalJournal of Physical Chemistry C
Volume117
Issue number42
DOIs
Publication statusPublished - 4 Nov 2013
Externally publishedYes

Fingerprint

Adsorption
adsorption
Zeolites
simulation
sodalite
Carbon Monoxide
faujasite
Aluminosilicates
sorbents
Sorbents
Chemical analysis
Surface structure
zeolites
Potassium
Molecular dynamics
potassium
Sodium
sodium
molecular dynamics

Cite this

Crabtree, Jennifer C. ; Molinari, Marco ; Parker, Stephen C. ; Purton, John A. / Simulation of the adsorption and transport of CO2 on faujasite surfaces. In: Journal of Physical Chemistry C. 2013 ; Vol. 117, No. 42. pp. 21778-21787.
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Simulation of the adsorption and transport of CO2 on faujasite surfaces. / Crabtree, Jennifer C.; Molinari, Marco; Parker, Stephen C.; Purton, John A.

In: Journal of Physical Chemistry C, Vol. 117, No. 42, 04.11.2013, p. 21778-21787.

Research output: Contribution to journalArticle

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