Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
NaKA sorbents with high CO2-over-N2 selectivity and high capacity to adsorb CO2
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för material- och miljökemi (MMK).
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för material- och miljökemi (MMK).ORCID-id: 0000-0002-0323-0210
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för material- och miljökemi (MMK).
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för material- och miljökemi (MMK).
Visa övriga samt affilieringar
2010 (Engelska)Ingår i: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 46, s. 4502-4504Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The uptake of carbon dioxide and nitrogen gas by zeolite NaKA was studied. A very high ideal CO2-over-N2 selectivity and a high CO2 capacity were observed at an optimal K+ content of 17 at.%. NaKA is a very promising adsorbent for CO2 separation from water-free flue gases.

Ort, förlag, år, upplaga, sidor
2010. Vol. 46, s. 4502-4504
Nationell ämneskategori
Naturvetenskap
Identifikatorer
URN: urn:nbn:se:su:diva-43091DOI: 10.1039/c000900hISI: 000278824200015OAI: oai:DiVA.org:su-43091DiVA, id: diva2:353538
Tillgänglig från: 2010-09-27 Skapad: 2010-09-27 Senast uppdaterad: 2019-12-17Bibliografiskt granskad
Ingår i avhandling
1. Multiscale Modeling of Molecular Sieving in LTA-type Zeolites: From the Quantum Level to the Macroscopic
Öppna denna publikation i ny flik eller fönster >>Multiscale Modeling of Molecular Sieving in LTA-type Zeolites: From the Quantum Level to the Macroscopic
2015 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
Abstract [en]

LTA-type zeolites with narrow window apertures coinciding with the approximate size of small gaseous molecules such as CO2 and N2 are interesting candidates for adsorbents with swing adsorption technologies due to their molecular sieving capabilities and otherwise attractive properties. These sieving capabilities are dependent on the energy barriers of diffusion between the zeolite pores, which can be fine-tuned by altering the framework composition. An ab initio level of theory is necessary to accurately describe specific gas-zeolite interaction and diffusion properties, while it is desirable to predict the macroscopic scale diffusion for industrial applications. Hence, a multiscale modeling approach is necessary to describe the molecular sieving phenomena exhaustively.

In this thesis, we use several different modeling methods on different length and time scales to describe the diffusion driven uptake and separation of CO2 and N2 in Zeolite NaKA. A combination of classical force field based modeling methods are used to show the importance of taking into account both thermodynamic, as well as, kinetic effects when modeling gas uptake in narrow pore zeolites where the gas diffusion is to some extent hindered. For a more detailed investigation of the gas molecules’ pore-to-pore dynamics in the material, we present a procedure to compute the free energy barriers of diffusion using spatially constrained ab initio Molecular Dynamics. With this procedure, we seek to identify diffusion rate determining local properties of the Zeolite NaKA pores, including the Na+-to-K+ exchange at different ion sites and the presence of additional CO2 molecules in the pores. This energy barrier information is then used as input for the Kinetic Monte Carlo method, allowing us to simulate and compare these and other effects on the diffusion driven uptake using a realistic powder particle model on macroscopic timescales.

Ort, förlag, år, upplaga, sidor
Stockholm: Department of Materials and Environmental Chemistry, Stockholm University, 2015. s. 76
Nyckelord
CO2 separation, carbon capture, kinetic sieving, Zeolite A, Zeolite NaKA, cation exchange, temporal coarse graining, Kinetic Monte Carlo, Molecular Dynamics, AIMD, DFT
Nationell ämneskategori
Fysikalisk kemi
Forskningsämne
fysikalisk kemi
Identifikatorer
urn:nbn:se:su:diva-113024 (URN)978-91-7649-081-5 (ISBN)
Disputation
2015-02-20, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 16 B, Stockholm, 13:00 (Engelska)
Opponent
Handledare
Anmärkning

At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 4: Manuscript.

Tillgänglig från: 2015-01-28 Skapad: 2015-01-21 Senast uppdaterad: 2015-01-28Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltext

Sök vidare i DiVA

Av författaren/redaktören
Liu, QinglingMace, AmberBacsik, ZoltanSun, JunliangLaaksonen, AattoHedin, Niklas
Av organisationen
Institutionen för material- och miljökemi (MMK)
I samma tidskrift
Chemical Communications
Naturvetenskap

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetricpoäng

doi
urn-nbn
Totalt: 53 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf