Simulation of the adsorption and transport of CO2 on faujasite surfaces

Jenny Crabtree, M Molinari, S C Parker, John A. Purton

Research output: Contribution to journalArticlepeer-review

14 Citations (SciVal)


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 CO2 above the surface. In siliceous FAU the diffusion of bulk CO2 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
Issue number42
Early online date1 Oct 2013
Publication statusPublished - 2013


Dive into the research topics of 'Simulation of the adsorption and transport of CO<sub>2</sub> on faujasite surfaces'. Together they form a unique fingerprint.

Cite this