A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters
Hydrogen molecule adsorption on frameworks consisting of alkaline earth metal atoms (Be, Mg, or Ca) in LTL zeolite was investigated via density functional theory. A 24T zeolite cluster model was used in this study. HOMO and LUMO energy, chemical potential, chemical hardness, electronegativity, adsor...
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| Veröffentlicht in: | Journal of molecular modeling 2017-06, Vol.23 (6), p.184-9, Article 184 |
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| description | Hydrogen molecule adsorption on frameworks consisting of alkaline earth metal atoms (Be, Mg, or Ca) in LTL zeolite was investigated via density functional theory. A 24T zeolite cluster model was used in this study. HOMO and LUMO energy, chemical potential, chemical hardness, electronegativity, adsorption energy, and adsorption enthalpy values were calculated. The Mg-LTL and Ca-LTL clusters were found to have much lower chemical potentials and adsorption energies than those of the Be-LTL cluster. Additionally, the calculations indicated that the Mg-LTL and Ca-LTL clusters are softer (considering their lower chemical hardness values) and more chemically reactive than the Be-LTL cluster. The calculated hydrogen adsorption enthalpies were −14.7 and −9.4 kJ/mol for the Mg-LTL and Ca-LTL clusters, respectively, which are significantly larger than the enthalpy of liquefaction for the hydrogen molecule. These results imply that the Mg-LTL and Ca-LTL zeolite structures are promising cryoadsorbents for hydrogen storage.
Graphical abstract
Hydrogen adsorption was theoretically investigated on Be-, Ca- and Mg-LTL clusters. Ca- and Mg-LTL zeolites are potential cryoadsorbent materials for hydrogen storage. |
| doi_str_mv | 10.1007/s00894-017-3349-1 |
| format | Article |
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Graphical abstract
Hydrogen adsorption was theoretically investigated on Be-, Ca- and Mg-LTL clusters. Ca- and Mg-LTL zeolites are potential cryoadsorbent materials for hydrogen storage.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-017-3349-1</identifier><identifier>PMID: 28488191</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Adsorption ; Alkaline earth metals ; Beryllium ; Calcium ; Characterization and Evaluation of Materials ; Chemical potential ; Chemistry ; Chemistry and Materials Science ; Clusters ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Density functional theory ; Electronegativity ; Enthalpy ; Hardness ; Hydrogen storage ; Liquefaction ; Magnesium ; Molecular Medicine ; Molecular orbitals ; Original Paper ; Theoretical and Computational Chemistry ; Zeolites</subject><ispartof>Journal of molecular modeling, 2017-06, Vol.23 (6), p.184-9, Article 184</ispartof><rights>Springer-Verlag Berlin Heidelberg 2017</rights><rights>Copyright Springer Science & Business Media 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c372t-9cc2122e4d09d36ce1a85ad895d21a82ab4c2653df0ce671fcee106b7d6955593</citedby><cites>FETCH-LOGICAL-c372t-9cc2122e4d09d36ce1a85ad895d21a82ab4c2653df0ce671fcee106b7d6955593</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-017-3349-1$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-017-3349-1$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51297</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/28488191$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Fellah, Mehmet Ferdi</creatorcontrib><title>A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>Hydrogen molecule adsorption on frameworks consisting of alkaline earth metal atoms (Be, Mg, or Ca) in LTL zeolite was investigated via density functional theory. A 24T zeolite cluster model was used in this study. HOMO and LUMO energy, chemical potential, chemical hardness, electronegativity, adsorption energy, and adsorption enthalpy values were calculated. The Mg-LTL and Ca-LTL clusters were found to have much lower chemical potentials and adsorption energies than those of the Be-LTL cluster. Additionally, the calculations indicated that the Mg-LTL and Ca-LTL clusters are softer (considering their lower chemical hardness values) and more chemically reactive than the Be-LTL cluster. The calculated hydrogen adsorption enthalpies were −14.7 and −9.4 kJ/mol for the Mg-LTL and Ca-LTL clusters, respectively, which are significantly larger than the enthalpy of liquefaction for the hydrogen molecule. These results imply that the Mg-LTL and Ca-LTL zeolite structures are promising cryoadsorbents for hydrogen storage.
Graphical abstract
Hydrogen adsorption was theoretically investigated on Be-, Ca- and Mg-LTL clusters. Ca- and Mg-LTL zeolites are potential cryoadsorbent materials for hydrogen storage.</description><subject>Adsorption</subject><subject>Alkaline earth metals</subject><subject>Beryllium</subject><subject>Calcium</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemical potential</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Clusters</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Density functional theory</subject><subject>Electronegativity</subject><subject>Enthalpy</subject><subject>Hardness</subject><subject>Hydrogen storage</subject><subject>Liquefaction</subject><subject>Magnesium</subject><subject>Molecular Medicine</subject><subject>Molecular orbitals</subject><subject>Original Paper</subject><subject>Theoretical and Computational Chemistry</subject><subject>Zeolites</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp1kUGLFDEQhYMo7rDuD_AiAS8ejFalO93JcR3UXRjxsp5DJqme6bWnMybdYPvrzTiriCCEpCDfewXvMfYc4Q0CtG8zgDa1AGxFVdVG4CO2AlNroUBWj9kKGwQhTQ0X7CrnewBAqRol5VN2IXWtNRpcsa_XPNCY-2nh3Tz6qY-jG_i0p5gWnqc5LDx2fL-EFHc0chdyTMcTxct5R-I1_7QrlxsDXztB3_3ejTsKfHO34T8oDv1E3A9znijlZ-xJ54ZMVw_vJfvy4f3d-kZsPn-8XV9vhK9aOQnjvUQpqQ5gQtV4QqeVC9qoIMso3bb2slFV6MBT02LniRCabRsao5Qy1SV7dfY9pvhtpjzZQ589DYMbKc7ZojYGQZVECvryH_Q-zqlE8ItqTKW0PBnimfIp5pyos8fUH1xaLII9lWHPZdhShj2VYbFoXjw4z9sDhT-K39EXQJ6BXL5KZumv1f91_Qn4lZMq</recordid><startdate>20170601</startdate><enddate>20170601</enddate><creator>Fellah, Mehmet Ferdi</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20170601</creationdate><title>A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters</title><author>Fellah, Mehmet Ferdi</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c372t-9cc2122e4d09d36ce1a85ad895d21a82ab4c2653df0ce671fcee106b7d6955593</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Adsorption</topic><topic>Alkaline earth metals</topic><topic>Beryllium</topic><topic>Calcium</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemical potential</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Clusters</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Density functional theory</topic><topic>Electronegativity</topic><topic>Enthalpy</topic><topic>Hardness</topic><topic>Hydrogen storage</topic><topic>Liquefaction</topic><topic>Magnesium</topic><topic>Molecular Medicine</topic><topic>Molecular orbitals</topic><topic>Original Paper</topic><topic>Theoretical and Computational Chemistry</topic><topic>Zeolites</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Fellah, Mehmet Ferdi</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Fellah, Mehmet Ferdi</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2017-06-01</date><risdate>2017</risdate><volume>23</volume><issue>6</issue><spage>184</spage><epage>9</epage><pages>184-9</pages><artnum>184</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>Hydrogen molecule adsorption on frameworks consisting of alkaline earth metal atoms (Be, Mg, or Ca) in LTL zeolite was investigated via density functional theory. A 24T zeolite cluster model was used in this study. HOMO and LUMO energy, chemical potential, chemical hardness, electronegativity, adsorption energy, and adsorption enthalpy values were calculated. The Mg-LTL and Ca-LTL clusters were found to have much lower chemical potentials and adsorption energies than those of the Be-LTL cluster. Additionally, the calculations indicated that the Mg-LTL and Ca-LTL clusters are softer (considering their lower chemical hardness values) and more chemically reactive than the Be-LTL cluster. The calculated hydrogen adsorption enthalpies were −14.7 and −9.4 kJ/mol for the Mg-LTL and Ca-LTL clusters, respectively, which are significantly larger than the enthalpy of liquefaction for the hydrogen molecule. These results imply that the Mg-LTL and Ca-LTL zeolite structures are promising cryoadsorbents for hydrogen storage.
Graphical abstract
Hydrogen adsorption was theoretically investigated on Be-, Ca- and Mg-LTL clusters. Ca- and Mg-LTL zeolites are potential cryoadsorbent materials for hydrogen storage.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>28488191</pmid><doi>10.1007/s00894-017-3349-1</doi><tpages>9</tpages></addata></record> |
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| subjects | Adsorption Alkaline earth metals Beryllium Calcium Characterization and Evaluation of Materials Chemical potential Chemistry Chemistry and Materials Science Clusters Computer Appl. in Life Sciences Computer Applications in Chemistry Density functional theory Electronegativity Enthalpy Hardness Hydrogen storage Liquefaction Magnesium Molecular Medicine Molecular orbitals Original Paper Theoretical and Computational Chemistry Zeolites |
| title | A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters |
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