Tracking the rearrangement of atomic configurations during the conversion of FAU zeolite to CHA zeolite
In order to realize designed synthesis, understanding the formation mechanism of zeolites at an atomic level has long been aspired, but remains challenging due to the fact that the knowledge of atomic configurations of the species formed during the process is limited. We focus on a synthesis system...
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| Published in | Chemical science (Cambridge) Vol. 10; no. 37; pp. 8533 - 8540 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
England
Royal Society of Chemistry
07.10.2019
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| Subjects | |
| Online Access | Get full text |
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| Abstract | In order to realize designed synthesis, understanding the formation mechanism of zeolites at an atomic level has long been aspired, but remains challenging due to the fact that the knowledge of atomic configurations of the species formed during the process is limited. We focus on a synthesis system that crystallizes
CHA
zeolite from
FAU
zeolite as the sole source of tetrahedral atoms of Si and Al, so that end-to-end characterization can be conducted. Solid-state
29
Si MAS NMR is followed by high-throughput computational modeling to understand how atomic configurations changed during the interzeolite conversion. This reveals that the structural motif commonly found in
FAU
and
CHA
is not preserved during the conversion; rather, there is a specific rearrangement of silicates and aluminates within the motif. The atomic configuration of
CHA
seems to be influenced by that of the starting
FAU
, considering that
CHA
synthesized without using
FAU
results in a random Al distribution. A Metropolis Monte-Carlo simulation combined with a lattice minimization technique reveals that
CHA
derived from
FAU
has energetically favorable, biased atomic locations, which could be a result of the atomic configurations of the starting
FAU
. These results suggest that by choosing the appropriate reactant, Al placement could be designed to enhance the targeted properties of zeolites for catalysis and adsorption. |
|---|---|
| AbstractList | In order to realize designed synthesis, understanding the formation mechanism of zeolites at an atomic level has long been aspired, but remains challenging due to the fact that the knowledge of atomic configurations of the species formed during the process is limited. We focus on a synthesis system that crystallizes
zeolite from
zeolite as the sole source of tetrahedral atoms of Si and Al, so that end-to-end characterization can be conducted. Solid-state
Si MAS NMR is followed by high-throughput computational modeling to understand how atomic configurations changed during the interzeolite conversion. This reveals that the structural motif commonly found in
and
is not preserved during the conversion; rather, there is a specific rearrangement of silicates and aluminates within the motif. The atomic configuration of
seems to be influenced by that of the starting
, considering that
synthesized without using
results in a random Al distribution. A Metropolis Monte-Carlo simulation combined with a lattice minimization technique reveals that
derived from
has energetically favorable, biased atomic locations, which could be a result of the atomic configurations of the starting
. These results suggest that by choosing the appropriate reactant, Al placement could be designed to enhance the targeted properties of zeolites for catalysis and adsorption. Interzeolite conversion from FAU to CHA results in massive atomic rearrangements in their common structural motif to form a stable atomic configuration. In order to realize designed synthesis, understanding the formation mechanism of zeolites at an atomic level has long been aspired, but remains challenging due to the fact that the knowledge of atomic configurations of the species formed during the process is limited. We focus on a synthesis system that crystallizes CHA zeolite from FAU zeolite as the sole source of tetrahedral atoms of Si and Al, so that end-to-end characterization can be conducted. Solid-state 29 Si MAS NMR is followed by high-throughput computational modeling to understand how atomic configurations changed during the interzeolite conversion. This reveals that the structural motif commonly found in FAU and CHA is not preserved during the conversion; rather, there is a specific rearrangement of silicates and aluminates within the motif. The atomic configuration of CHA seems to be influenced by that of the starting FAU , considering that CHA synthesized without using FAU results in a random Al distribution. A Metropolis Monte-Carlo simulation combined with a lattice minimization technique reveals that CHA derived from FAU has energetically favorable, biased atomic locations, which could be a result of the atomic configurations of the starting FAU . These results suggest that by choosing the appropriate reactant, Al placement could be designed to enhance the targeted properties of zeolites for catalysis and adsorption. In order to realize designed synthesis, understanding the formation mechanism of zeolites at an atomic level has long been aspired, but remains challenging due to the fact that the knowledge of atomic configurations of the species formed during the process is limited. We focus on a synthesis system that crystallizes CHA zeolite from FAU zeolite as the sole source of tetrahedral atoms of Si and Al, so that end-to-end characterization can be conducted. Solid-state 29Si MAS NMR is followed by high-throughput computational modeling to understand how atomic configurations changed during the interzeolite conversion. This reveals that the structural motif commonly found in FAU and CHA is not preserved during the conversion; rather, there is a specific rearrangement of silicates and aluminates within the motif. The atomic configuration of CHA seems to be influenced by that of the starting FAU, considering that CHA synthesized without using FAU results in a random Al distribution. A Metropolis Monte-Carlo simulation combined with a lattice minimization technique reveals that CHA derived from FAU has energetically favorable, biased atomic locations, which could be a result of the atomic configurations of the starting FAU. These results suggest that by choosing the appropriate reactant, Al placement could be designed to enhance the targeted properties of zeolites for catalysis and adsorption.In order to realize designed synthesis, understanding the formation mechanism of zeolites at an atomic level has long been aspired, but remains challenging due to the fact that the knowledge of atomic configurations of the species formed during the process is limited. We focus on a synthesis system that crystallizes CHA zeolite from FAU zeolite as the sole source of tetrahedral atoms of Si and Al, so that end-to-end characterization can be conducted. Solid-state 29Si MAS NMR is followed by high-throughput computational modeling to understand how atomic configurations changed during the interzeolite conversion. This reveals that the structural motif commonly found in FAU and CHA is not preserved during the conversion; rather, there is a specific rearrangement of silicates and aluminates within the motif. The atomic configuration of CHA seems to be influenced by that of the starting FAU, considering that CHA synthesized without using FAU results in a random Al distribution. A Metropolis Monte-Carlo simulation combined with a lattice minimization technique reveals that CHA derived from FAU has energetically favorable, biased atomic locations, which could be a result of the atomic configurations of the starting FAU. These results suggest that by choosing the appropriate reactant, Al placement could be designed to enhance the targeted properties of zeolites for catalysis and adsorption. In order to realize designed synthesis, understanding the formation mechanism of zeolites at an atomic level has long been aspired, but remains challenging due to the fact that the knowledge of atomic configurations of the species formed during the process is limited. We focus on a synthesis system that crystallizes CHA zeolite from FAU zeolite as the sole source of tetrahedral atoms of Si and Al, so that end-to-end characterization can be conducted. Solid-state 29 Si MAS NMR is followed by high-throughput computational modeling to understand how atomic configurations changed during the interzeolite conversion. This reveals that the structural motif commonly found in FAU and CHA is not preserved during the conversion; rather, there is a specific rearrangement of silicates and aluminates within the motif. The atomic configuration of CHA seems to be influenced by that of the starting FAU , considering that CHA synthesized without using FAU results in a random Al distribution. A Metropolis Monte-Carlo simulation combined with a lattice minimization technique reveals that CHA derived from FAU has energetically favorable, biased atomic locations, which could be a result of the atomic configurations of the starting FAU . These results suggest that by choosing the appropriate reactant, Al placement could be designed to enhance the targeted properties of zeolites for catalysis and adsorption. In order to realize designed synthesis, understanding the formation mechanism of zeolites at an atomic level has long been aspired, but remains challenging due to the fact that the knowledge of atomic configurations of the species formed during the process is limited. We focus on a synthesis system that crystallizes CHA zeolite from FAU zeolite as the sole source of tetrahedral atoms of Si and Al, so that end-to-end characterization can be conducted. Solid-state 29Si MAS NMR is followed by high-throughput computational modeling to understand how atomic configurations changed during the interzeolite conversion. This reveals that the structural motif commonly found in FAU and CHA is not preserved during the conversion; rather, there is a specific rearrangement of silicates and aluminates within the motif. The atomic configuration of CHA seems to be influenced by that of the starting FAU, considering that CHA synthesized without using FAU results in a random Al distribution. A Metropolis Monte-Carlo simulation combined with a lattice minimization technique reveals that CHA derived from FAU has energetically favorable, biased atomic locations, which could be a result of the atomic configurations of the starting FAU. These results suggest that by choosing the appropriate reactant, Al placement could be designed to enhance the targeted properties of zeolites for catalysis and adsorption. |
| Author | Muraoka, Koki Chaikittisilp, Watcharop Sada, Yuki Okubo, Tatsuya Shimojima, Atsushi |
| AuthorAffiliation | c Kagami Memorial Research Institute for Materials Science and Technology , Waseda University , 2-8-26 Nishiwaseda, Shinjuku-ku , Tokyo 169-0051 , Japan a Department of Chemical System Engineering , The University of Tokyo , 7-3-1 Hongo, Bunkyo-ku , Tokyo 113-8656 , Japan . Email: okubo@chemsys.t.u-tokyo.ac.jp d Research and Services Division of Materials Data and Integrated System (MaDIS) , National Institute for Materials Science (NIMS) , 1-1 Namiki , Tsukuba , Ibaraki 305-0044 , Japan b Department of Applied Chemistry , Waseda University , 3-4-1 Ohkubo, Shinjuku-ku , Tokyo 169-8555 , Japan |
| AuthorAffiliation_xml | – name: c Kagami Memorial Research Institute for Materials Science and Technology , Waseda University , 2-8-26 Nishiwaseda, Shinjuku-ku , Tokyo 169-0051 , Japan – name: b Department of Applied Chemistry , Waseda University , 3-4-1 Ohkubo, Shinjuku-ku , Tokyo 169-8555 , Japan – name: d Research and Services Division of Materials Data and Integrated System (MaDIS) , National Institute for Materials Science (NIMS) , 1-1 Namiki , Tsukuba , Ibaraki 305-0044 , Japan – name: a Department of Chemical System Engineering , The University of Tokyo , 7-3-1 Hongo, Bunkyo-ku , Tokyo 113-8656 , Japan . Email: okubo@chemsys.t.u-tokyo.ac.jp |
| Author_xml | – sequence: 1 givenname: Koki orcidid: 0000-0003-1830-7978 surname: Muraoka fullname: Muraoka, Koki organization: Department of Chemical System Engineering, The University of Tokyo, Tokyo 113-8656, Japan – sequence: 2 givenname: Yuki orcidid: 0000-0002-7910-646X surname: Sada fullname: Sada, Yuki organization: Department of Chemical System Engineering, The University of Tokyo, Tokyo 113-8656, Japan – sequence: 3 givenname: Atsushi orcidid: 0000-0003-2863-1587 surname: Shimojima fullname: Shimojima, Atsushi organization: Department of Applied Chemistry, Waseda University, Tokyo 169-8555, Japan, Kagami Memorial Research Institute for Materials Science and Technology – sequence: 4 givenname: Watcharop orcidid: 0000-0002-3240-0821 surname: Chaikittisilp fullname: Chaikittisilp, Watcharop organization: Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS), Tsukuba, Japan – sequence: 5 givenname: Tatsuya orcidid: 0000-0002-1681-0193 surname: Okubo fullname: Okubo, Tatsuya organization: Department of Chemical System Engineering, The University of Tokyo, Tokyo 113-8656, Japan |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/31803428$$D View this record in MEDLINE/PubMed |
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| ContentType | Journal Article |
| Copyright | This journal is © The Royal Society of Chemistry 2019. Copyright Royal Society of Chemistry 2019 This journal is © The Royal Society of Chemistry 2019 2019 |
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| Notes | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 content type line 23 These authors contributed equally. Present address: Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. |
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| Snippet | In order to realize designed synthesis, understanding the formation mechanism of zeolites at an atomic level has long been aspired, but remains challenging due... Interzeolite conversion from FAU to CHA results in massive atomic rearrangements in their common structural motif to form a stable atomic configuration. In... |
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| SubjectTerms | Aluminates Aluminum Catalysis Chemistry Computer simulation Configurations Conversion Crystal structure Monte Carlo simulation NMR spectroscopy Silicates Silicon Synthesis Zeolites |
| Title | Tracking the rearrangement of atomic configurations during the conversion of FAU zeolite to CHA zeolite |
| URI | https://www.ncbi.nlm.nih.gov/pubmed/31803428 https://www.proquest.com/docview/2296647140 https://www.proquest.com/docview/2322139189 https://pubmed.ncbi.nlm.nih.gov/PMC6853086 |
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