Carbonate-Promoted Drift of Alkali Cations in Small Pore Zeolites: Ab Initio Molecular Dynamics Study of CO 2 in NaKA Zeolite
An effect of deblocking of small size (8R, D8R) pores in zeolites due to cation drift is analyzed by using ab initio molecular dynamics (AIMD) at the PBE-D2/PAW level. The effect of carbonate and hydrocarbonate species on the carbon dioxide uptake in NaKA zeolite is demonstrated. It is shown that a...
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| Published in: | The journal of physical chemistry letters Vol. 10; no. 9; pp. 2191 - 2195 |
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| Main Authors: | , , |
| Format: | Journal Article |
| Language: | English |
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02-05-2019
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| Abstract | An effect of deblocking of small size (8R, D8R) pores in zeolites due to cation drift is analyzed by using ab initio molecular dynamics (AIMD) at the PBE-D2/PAW level. The effect of carbonate and hydrocarbonate species on the carbon dioxide uptake in NaKA zeolite is demonstrated. It is shown that a hydrocarbonate or carbonate anion can form strong complexes with K
cation and withdraw it from the 8R window, so that the probability of CO
diffusion through 8R increases. For the first time, correlations between cationic and HCO
/CO
positions are demonstrated in favor of their significant interaction leading to the cationic drift from 8R windows. This phenomenon explains a nonzero CO
adsorption in narrow pore zeolites upon high Na/K exchange. In a gas mixture, such deblocking effect reduces the separation factor because of the possible passage of both components through the plane of partly open 8R windows. |
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| AbstractList | An effect of deblocking of small size (8R, D8R) pores in zeolites due to cation drift is analyzed by using ab initio molecular dynamics (AIMD) at the PBE-D2/PAW level. The effect of carbonate and hydrocarbonate species on the carbon dioxide uptake in NaKA zeolite is demonstrated. It is shown that a hydrocarbonate or carbonate anion can form strong complexes with K
cation and withdraw it from the 8R window, so that the probability of CO
diffusion through 8R increases. For the first time, correlations between cationic and HCO
/CO
positions are demonstrated in favor of their significant interaction leading to the cationic drift from 8R windows. This phenomenon explains a nonzero CO
adsorption in narrow pore zeolites upon high Na/K exchange. In a gas mixture, such deblocking effect reduces the separation factor because of the possible passage of both components through the plane of partly open 8R windows. |
| Author | Larin, Alexander V Rybakov, Andrey A Bryukhanov, Ilya A |
| Author_xml | – sequence: 1 givenname: Ilya A orcidid: 0000-0003-4724-403X surname: Bryukhanov fullname: Bryukhanov, Ilya A organization: Mechanical Engineering Research Institute of the RAS , Moscow 119334 , Russia – sequence: 2 givenname: Andrey A orcidid: 0000-0003-0069-0219 surname: Rybakov fullname: Rybakov, Andrey A organization: Department of Chemistry , Lomonosov Moscow State University , Moscow 119991 , Russia – sequence: 3 givenname: Alexander V surname: Larin fullname: Larin, Alexander V organization: Department of Chemistry , Lomonosov Moscow State University , Moscow 119991 , Russia |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/30978026$$D View this record in MEDLINE/PubMed |
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| CitedBy_id | crossref_primary_10_1016_j_cej_2024_150293 crossref_primary_10_1016_j_matchemphys_2022_126929 crossref_primary_10_1021_acsanm_0c02925 crossref_primary_10_1021_acs_jpcc_1c04254 crossref_primary_10_1021_acs_jpcc_3c01340 crossref_primary_10_1021_acscatal_0c01501 crossref_primary_10_1016_j_micromeso_2022_112125 crossref_primary_10_1002_smll_202400064 crossref_primary_10_1016_j_micromeso_2020_110288 crossref_primary_10_1039_D3CP00433C |
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| Title | Carbonate-Promoted Drift of Alkali Cations in Small Pore Zeolites: Ab Initio Molecular Dynamics Study of CO 2 in NaKA Zeolite |
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