Loading…
Identification of Intermediates during the Hydration of Na 8 [AlSiO 4 ] 6 (BH 4 ) 2 : A Combined Theoretical and Experimental Approach
Tetrahydroborate sodalites have been discussed as possible materials for reversible hydrogen storage. In order to access the suitability of Na [AlSiO ] (BH ) , its reaction with water was investigated theoretically and experimentally. Density functional theory (DFT) calculations at the generalized g...
Saved in:
| Published in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-03, Vol.122 (12), p.3293-3300 |
|---|---|
| Main Authors: | , , , |
| Format: | Article |
| Language: | English |
| Citations: | Items that this one cites Items that cite this one |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| cited_by | cdi_FETCH-LOGICAL-c1116-2d353187ded17f97148d4fe4840ac02c36ff598d2501b925a93e7cd8252239ea3 |
|---|---|
| cites | cdi_FETCH-LOGICAL-c1116-2d353187ded17f97148d4fe4840ac02c36ff598d2501b925a93e7cd8252239ea3 |
| container_end_page | 3300 |
| container_issue | 12 |
| container_start_page | 3293 |
| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 122 |
| creator | Schneider, Alexander G Schomborg, Lars Rüscher, Claus H Bredow, Thomas |
| description | Tetrahydroborate sodalites have been discussed as possible materials for reversible hydrogen storage. In order to access the suitability of Na
[AlSiO
]
(BH
)
, its reaction with water was investigated theoretically and experimentally. Density functional theory (DFT) calculations at the generalized gradient approximation (GGA) level were performed to identify the reaction intermediates. We compared experimental IR spectra and
B NMR chemical shifts with theoretical results for selected molecules in the sodalite cage. Furthermore, the free energies of reaction of the intermediates with respect to Na
[AlSiO
]
(BH
)
, gaseous water, and molecular hydrogen at different temperatures were also calculated. |
| doi_str_mv | 10.1021/acs.jpca.8b00898 |
| format | article |
| fullrecord | <record><control><sourceid>pubmed_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1021_acs_jpca_8b00898</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>29517916</sourcerecordid><originalsourceid>FETCH-LOGICAL-c1116-2d353187ded17f97148d4fe4840ac02c36ff598d2501b925a93e7cd8252239ea3</originalsourceid><addsrcrecordid>eNo9kEtPwkAUhSdGI4juXZm71EVxHp12xl0lKCREFuLKmGY6DymBtpmWRP6Av9shIKt7cnLPPTcfQrcEDwmm5FHpdrhqtBqKAmMhxRnqE05xxCnh50EHL-IJkz101bYrjDFhNL5EPSo5SSVJ-uh3amzVla7UqivrCmoH06qzfmNNqTrbgtn6svqGbmlhsjP-tPWmQMBntn4v5xDDFyRw_zwJ6gEoPEEGo3pTlJU1sFja2tsuFKxBVQbGP4315Sa0BiNrGl8rvbxGF06tW3tznAP08TJejCbRbP46HWWzSBNCkogaxhkRqbGGpE6mJBYmdjYWMVYaU80S57gUhnJMCkm5ksym2gjKKWXSKjZA-HBX-7ptvXV5E35RfpcTnO-R5gFpvkeaH5GGyN0h0myLQOUU-GfI_gCL_nGI</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Identification of Intermediates during the Hydration of Na 8 [AlSiO 4 ] 6 (BH 4 ) 2 : A Combined Theoretical and Experimental Approach</title><source>American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)</source><creator>Schneider, Alexander G ; Schomborg, Lars ; Rüscher, Claus H ; Bredow, Thomas</creator><creatorcontrib>Schneider, Alexander G ; Schomborg, Lars ; Rüscher, Claus H ; Bredow, Thomas</creatorcontrib><description>Tetrahydroborate sodalites have been discussed as possible materials for reversible hydrogen storage. In order to access the suitability of Na
[AlSiO
]
(BH
)
, its reaction with water was investigated theoretically and experimentally. Density functional theory (DFT) calculations at the generalized gradient approximation (GGA) level were performed to identify the reaction intermediates. We compared experimental IR spectra and
B NMR chemical shifts with theoretical results for selected molecules in the sodalite cage. Furthermore, the free energies of reaction of the intermediates with respect to Na
[AlSiO
]
(BH
)
, gaseous water, and molecular hydrogen at different temperatures were also calculated.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/acs.jpca.8b00898</identifier><identifier>PMID: 29517916</identifier><language>eng</language><publisher>United States</publisher><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-03, Vol.122 (12), p.3293-3300</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c1116-2d353187ded17f97148d4fe4840ac02c36ff598d2501b925a93e7cd8252239ea3</citedby><cites>FETCH-LOGICAL-c1116-2d353187ded17f97148d4fe4840ac02c36ff598d2501b925a93e7cd8252239ea3</cites><orcidid>0000-0002-2950-171X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/29517916$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Schneider, Alexander G</creatorcontrib><creatorcontrib>Schomborg, Lars</creatorcontrib><creatorcontrib>Rüscher, Claus H</creatorcontrib><creatorcontrib>Bredow, Thomas</creatorcontrib><title>Identification of Intermediates during the Hydration of Na 8 [AlSiO 4 ] 6 (BH 4 ) 2 : A Combined Theoretical and Experimental Approach</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</title><addtitle>J Phys Chem A</addtitle><description>Tetrahydroborate sodalites have been discussed as possible materials for reversible hydrogen storage. In order to access the suitability of Na
[AlSiO
]
(BH
)
, its reaction with water was investigated theoretically and experimentally. Density functional theory (DFT) calculations at the generalized gradient approximation (GGA) level were performed to identify the reaction intermediates. We compared experimental IR spectra and
B NMR chemical shifts with theoretical results for selected molecules in the sodalite cage. Furthermore, the free energies of reaction of the intermediates with respect to Na
[AlSiO
]
(BH
)
, gaseous water, and molecular hydrogen at different temperatures were also calculated.</description><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNo9kEtPwkAUhSdGI4juXZm71EVxHp12xl0lKCREFuLKmGY6DymBtpmWRP6Av9shIKt7cnLPPTcfQrcEDwmm5FHpdrhqtBqKAmMhxRnqE05xxCnh50EHL-IJkz101bYrjDFhNL5EPSo5SSVJ-uh3amzVla7UqivrCmoH06qzfmNNqTrbgtn6svqGbmlhsjP-tPWmQMBntn4v5xDDFyRw_zwJ6gEoPEEGo3pTlJU1sFja2tsuFKxBVQbGP4315Sa0BiNrGl8rvbxGF06tW3tznAP08TJejCbRbP46HWWzSBNCkogaxhkRqbGGpE6mJBYmdjYWMVYaU80S57gUhnJMCkm5ksym2gjKKWXSKjZA-HBX-7ptvXV5E35RfpcTnO-R5gFpvkeaH5GGyN0h0myLQOUU-GfI_gCL_nGI</recordid><startdate>20180329</startdate><enddate>20180329</enddate><creator>Schneider, Alexander G</creator><creator>Schomborg, Lars</creator><creator>Rüscher, Claus H</creator><creator>Bredow, Thomas</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0002-2950-171X</orcidid></search><sort><creationdate>20180329</creationdate><title>Identification of Intermediates during the Hydration of Na 8 [AlSiO 4 ] 6 (BH 4 ) 2 : A Combined Theoretical and Experimental Approach</title><author>Schneider, Alexander G ; Schomborg, Lars ; Rüscher, Claus H ; Bredow, Thomas</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1116-2d353187ded17f97148d4fe4840ac02c36ff598d2501b925a93e7cd8252239ea3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Schneider, Alexander G</creatorcontrib><creatorcontrib>Schomborg, Lars</creatorcontrib><creatorcontrib>Rüscher, Claus H</creatorcontrib><creatorcontrib>Bredow, Thomas</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Schneider, Alexander G</au><au>Schomborg, Lars</au><au>Rüscher, Claus H</au><au>Bredow, Thomas</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Identification of Intermediates during the Hydration of Na 8 [AlSiO 4 ] 6 (BH 4 ) 2 : A Combined Theoretical and Experimental Approach</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J Phys Chem A</addtitle><date>2018-03-29</date><risdate>2018</risdate><volume>122</volume><issue>12</issue><spage>3293</spage><epage>3300</epage><pages>3293-3300</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>Tetrahydroborate sodalites have been discussed as possible materials for reversible hydrogen storage. In order to access the suitability of Na
[AlSiO
]
(BH
)
, its reaction with water was investigated theoretically and experimentally. Density functional theory (DFT) calculations at the generalized gradient approximation (GGA) level were performed to identify the reaction intermediates. We compared experimental IR spectra and
B NMR chemical shifts with theoretical results for selected molecules in the sodalite cage. Furthermore, the free energies of reaction of the intermediates with respect to Na
[AlSiO
]
(BH
)
, gaseous water, and molecular hydrogen at different temperatures were also calculated.</abstract><cop>United States</cop><pmid>29517916</pmid><doi>10.1021/acs.jpca.8b00898</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-2950-171X</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1089-5639 |
| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-03, Vol.122 (12), p.3293-3300 |
| issn | 1089-5639 1520-5215 |
| language | eng |
| recordid | cdi_crossref_primary_10_1021_acs_jpca_8b00898 |
| source | American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list) |
| title | Identification of Intermediates during the Hydration of Na 8 [AlSiO 4 ] 6 (BH 4 ) 2 : A Combined Theoretical and Experimental Approach |
| url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-20T20%3A53%3A13IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-pubmed_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Identification%20of%20Intermediates%20during%20the%20Hydration%20of%20Na%208%20%5BAlSiO%204%20%5D%206%20(BH%204%20)%202%20:%20A%20Combined%20Theoretical%20and%20Experimental%20Approach&rft.jtitle=The%20journal%20of%20physical%20chemistry.%20A,%20Molecules,%20spectroscopy,%20kinetics,%20environment,%20&%20general%20theory&rft.au=Schneider,%20Alexander%20G&rft.date=2018-03-29&rft.volume=122&rft.issue=12&rft.spage=3293&rft.epage=3300&rft.pages=3293-3300&rft.issn=1089-5639&rft.eissn=1520-5215&rft_id=info:doi/10.1021/acs.jpca.8b00898&rft_dat=%3Cpubmed_cross%3E29517916%3C/pubmed_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c1116-2d353187ded17f97148d4fe4840ac02c36ff598d2501b925a93e7cd8252239ea3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/29517916&rfr_iscdi=true |