Details
| Original language | English |
|---|---|
| Pages (from-to) | 23458-23468 |
| Number of pages | 11 |
| Journal | Journal of Physical Chemistry C |
| Volume | 120 |
| Issue number | 41 |
| Early online date | 7 Oct 2016 |
| Publication status | Published - 20 Oct 2016 |
Abstract
Diffusion and adsorption of CO2/N2 mixtures in the zeolitic imidazolate framework ZIF-8 are investigated by molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) simulations. Structural changes called "gate opening" could be found for the adsorbed single-component gases and for the mixture. The gate opening appears for the mixture at a total number of guest molecules per cavity between that for the pure CO2 and that for the pure N2 but closer to that of N2 which is lower. Due to the stronger dependence of CO2 adsorption upon the temperature in comparison with N2, the adsorption selectivity is predicted to be higher at lower temperatures, which is in accordance with experimental findings.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Energy(all)
- General Energy
- Chemistry(all)
- Physical and Theoretical Chemistry
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Journal of Physical Chemistry C, Vol. 120, No. 41, 20.10.2016, p. 23458-23468.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Gate Opening, Diffusion, and Adsorption of CO2 and N2 Mixtures in ZIF-8
AU - Chokbunpiam, T.
AU - Fritzsche, S.
AU - Chmelik, C.
AU - Caro, J.
AU - Janke, W.
AU - Hannongbua, S.
PY - 2016/10/20
Y1 - 2016/10/20
N2 - Diffusion and adsorption of CO2/N2 mixtures in the zeolitic imidazolate framework ZIF-8 are investigated by molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) simulations. Structural changes called "gate opening" could be found for the adsorbed single-component gases and for the mixture. The gate opening appears for the mixture at a total number of guest molecules per cavity between that for the pure CO2 and that for the pure N2 but closer to that of N2 which is lower. Due to the stronger dependence of CO2 adsorption upon the temperature in comparison with N2, the adsorption selectivity is predicted to be higher at lower temperatures, which is in accordance with experimental findings.
AB - Diffusion and adsorption of CO2/N2 mixtures in the zeolitic imidazolate framework ZIF-8 are investigated by molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) simulations. Structural changes called "gate opening" could be found for the adsorbed single-component gases and for the mixture. The gate opening appears for the mixture at a total number of guest molecules per cavity between that for the pure CO2 and that for the pure N2 but closer to that of N2 which is lower. Due to the stronger dependence of CO2 adsorption upon the temperature in comparison with N2, the adsorption selectivity is predicted to be higher at lower temperatures, which is in accordance with experimental findings.
UR - http://www.scopus.com/inward/record.url?scp=84992187802&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.6b05506
DO - 10.1021/acs.jpcc.6b05506
M3 - Article
AN - SCOPUS:84992187802
VL - 120
SP - 23458
EP - 23468
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 41
ER -