Unexpected calcium polyhydride CaH4: A possible route to dissociation of hydrogen molecules
Hydrogen-rich compounds provide an efficient route to pre-compressing hydrogen molecules and facilitating the creation of metallic hydrogen at much reduced pressure. Motivated by the long-sought theoretically proposed calcium hydrides, we have performed high-pressure experiments on the Ca–H system i...
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Veröffentlicht in: | The Journal of chemical physics 2019-01, Vol.150 (4), p.044507-044507 |
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container_title | The Journal of chemical physics |
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creator | Wu, Gang Huang, Xiaoli Xie, Hui Li, Xin Liu, Mingkun Liang, Yongfu Huang, Yanping Duan, Defang Li, Fangfei Liu, Bingbing Cui, Tian |
description | Hydrogen-rich compounds provide an efficient route to pre-compressing hydrogen molecules and facilitating the creation of metallic hydrogen at much reduced pressure. Motivated by the long-sought theoretically proposed calcium hydrides, we have performed high-pressure experiments on the Ca–H system in a laser-heated diamond anvil cell. The unconventional compound CaH4 with I4/mmm symmetry has been discovered to be stable above 25.5 GPa. Of particular significance is the crystal structure of CaH4, which has an elongated H2 molecular unit whose intramolecular bond strength changes with pressure. Below the dissociation pressure of pure hydrogen, the elongated H2 unit is likely to dissociate into an atomic one. Our findings indicate that the presence of Ca atoms causes a very positive chemical pre-compression effect to potentially prompt the dissociation of the H2 unit. |
doi_str_mv | 10.1063/1.5053650 |
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Motivated by the long-sought theoretically proposed calcium hydrides, we have performed high-pressure experiments on the Ca–H system in a laser-heated diamond anvil cell. The unconventional compound CaH4 with I4/mmm symmetry has been discovered to be stable above 25.5 GPa. Of particular significance is the crystal structure of CaH4, which has an elongated H2 molecular unit whose intramolecular bond strength changes with pressure. Below the dissociation pressure of pure hydrogen, the elongated H2 unit is likely to dissociate into an atomic one. Our findings indicate that the presence of Ca atoms causes a very positive chemical pre-compression effect to potentially prompt the dissociation of the H2 unit.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.5053650</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Bond strength ; Bonding strength ; Calcium ; Crystal structure ; Diamond anvil cells ; Diamonds ; Elongated structure ; Hydrogen ; Laser beam heating ; Metallic hydrogen ; Organic chemistry</subject><ispartof>The Journal of chemical physics, 2019-01, Vol.150 (4), p.044507-044507</ispartof><rights>Author(s)</rights><rights>2019 Author(s). Published under license by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c360t-22371de77ac661be72984921ad5c6b7e3e5646cbe0a484b9763ce24a351a68603</citedby><cites>FETCH-LOGICAL-c360t-22371de77ac661be72984921ad5c6b7e3e5646cbe0a484b9763ce24a351a68603</cites><orcidid>0000-0002-0342-3872</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jcp/article-lookup/doi/10.1063/1.5053650$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,776,780,790,4498,27901,27902,76127</link.rule.ids></links><search><creatorcontrib>Wu, Gang</creatorcontrib><creatorcontrib>Huang, Xiaoli</creatorcontrib><creatorcontrib>Xie, Hui</creatorcontrib><creatorcontrib>Li, Xin</creatorcontrib><creatorcontrib>Liu, Mingkun</creatorcontrib><creatorcontrib>Liang, Yongfu</creatorcontrib><creatorcontrib>Huang, Yanping</creatorcontrib><creatorcontrib>Duan, Defang</creatorcontrib><creatorcontrib>Li, Fangfei</creatorcontrib><creatorcontrib>Liu, Bingbing</creatorcontrib><creatorcontrib>Cui, Tian</creatorcontrib><title>Unexpected calcium polyhydride CaH4: A possible route to dissociation of hydrogen molecules</title><title>The Journal of chemical physics</title><description>Hydrogen-rich compounds provide an efficient route to pre-compressing hydrogen molecules and facilitating the creation of metallic hydrogen at much reduced pressure. Motivated by the long-sought theoretically proposed calcium hydrides, we have performed high-pressure experiments on the Ca–H system in a laser-heated diamond anvil cell. The unconventional compound CaH4 with I4/mmm symmetry has been discovered to be stable above 25.5 GPa. Of particular significance is the crystal structure of CaH4, which has an elongated H2 molecular unit whose intramolecular bond strength changes with pressure. Below the dissociation pressure of pure hydrogen, the elongated H2 unit is likely to dissociate into an atomic one. Our findings indicate that the presence of Ca atoms causes a very positive chemical pre-compression effect to potentially prompt the dissociation of the H2 unit.</description><subject>Bond strength</subject><subject>Bonding strength</subject><subject>Calcium</subject><subject>Crystal structure</subject><subject>Diamond anvil cells</subject><subject>Diamonds</subject><subject>Elongated structure</subject><subject>Hydrogen</subject><subject>Laser beam heating</subject><subject>Metallic hydrogen</subject><subject>Organic chemistry</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNqd0E1Lw0AQBuBFFKzVg_9gwYsKqbMf2W28leIXFLzYk4ew2Ux0S5qNu4nYf29qC4JHTwPDM8PMS8g5gwkDJW7YJIVUqBQOyIjBNEu0yuCQjAA4SzIF6picxLgCAKa5HJHXZYNfLdoOS2pNbV2_pq2vN--bMrgS6dw8yls6G3oxuqJGGnzfIe08LV2M3jrTOd9QX9HthH_Dhq59jbavMZ6So8rUEc_2dUyW93cv88dk8fzwNJ8tEisUdAnnQrMStTZWKVag5tlUZpyZMrWq0CgwVVLZAsHIqSwyrYRFLo1ImVFTBWJMLnd72-A_eoxdvnbRYl2bBn0fc850lsohDDXQiz905fvQDNdtFZcSpOSDutopG4a3A1Z5G9zahE3OIN_GnLN8H_Ngr3c2Wtf9hPE__OnDL8zbshLff4WKJQ</recordid><startdate>20190128</startdate><enddate>20190128</enddate><creator>Wu, Gang</creator><creator>Huang, Xiaoli</creator><creator>Xie, Hui</creator><creator>Li, Xin</creator><creator>Liu, Mingkun</creator><creator>Liang, Yongfu</creator><creator>Huang, Yanping</creator><creator>Duan, Defang</creator><creator>Li, Fangfei</creator><creator>Liu, Bingbing</creator><creator>Cui, Tian</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-0342-3872</orcidid></search><sort><creationdate>20190128</creationdate><title>Unexpected calcium polyhydride CaH4: A possible route to dissociation of hydrogen molecules</title><author>Wu, Gang ; Huang, Xiaoli ; Xie, Hui ; Li, Xin ; Liu, Mingkun ; Liang, Yongfu ; Huang, Yanping ; Duan, Defang ; Li, Fangfei ; Liu, Bingbing ; Cui, Tian</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c360t-22371de77ac661be72984921ad5c6b7e3e5646cbe0a484b9763ce24a351a68603</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Bond strength</topic><topic>Bonding strength</topic><topic>Calcium</topic><topic>Crystal structure</topic><topic>Diamond anvil cells</topic><topic>Diamonds</topic><topic>Elongated structure</topic><topic>Hydrogen</topic><topic>Laser beam heating</topic><topic>Metallic hydrogen</topic><topic>Organic chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wu, Gang</creatorcontrib><creatorcontrib>Huang, Xiaoli</creatorcontrib><creatorcontrib>Xie, Hui</creatorcontrib><creatorcontrib>Li, Xin</creatorcontrib><creatorcontrib>Liu, Mingkun</creatorcontrib><creatorcontrib>Liang, Yongfu</creatorcontrib><creatorcontrib>Huang, Yanping</creatorcontrib><creatorcontrib>Duan, Defang</creatorcontrib><creatorcontrib>Li, Fangfei</creatorcontrib><creatorcontrib>Liu, Bingbing</creatorcontrib><creatorcontrib>Cui, Tian</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wu, Gang</au><au>Huang, Xiaoli</au><au>Xie, Hui</au><au>Li, Xin</au><au>Liu, Mingkun</au><au>Liang, Yongfu</au><au>Huang, Yanping</au><au>Duan, Defang</au><au>Li, Fangfei</au><au>Liu, Bingbing</au><au>Cui, Tian</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Unexpected calcium polyhydride CaH4: A possible route to dissociation of hydrogen molecules</atitle><jtitle>The Journal of chemical physics</jtitle><date>2019-01-28</date><risdate>2019</risdate><volume>150</volume><issue>4</issue><spage>044507</spage><epage>044507</epage><pages>044507-044507</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Hydrogen-rich compounds provide an efficient route to pre-compressing hydrogen molecules and facilitating the creation of metallic hydrogen at much reduced pressure. Motivated by the long-sought theoretically proposed calcium hydrides, we have performed high-pressure experiments on the Ca–H system in a laser-heated diamond anvil cell. The unconventional compound CaH4 with I4/mmm symmetry has been discovered to be stable above 25.5 GPa. Of particular significance is the crystal structure of CaH4, which has an elongated H2 molecular unit whose intramolecular bond strength changes with pressure. Below the dissociation pressure of pure hydrogen, the elongated H2 unit is likely to dissociate into an atomic one. Our findings indicate that the presence of Ca atoms causes a very positive chemical pre-compression effect to potentially prompt the dissociation of the H2 unit.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.5053650</doi><tpages>7</tpages><orcidid>https://orcid.org/0000-0002-0342-3872</orcidid></addata></record> |
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source | AIP Journals Complete; Alma/SFX Local Collection |
subjects | Bond strength Bonding strength Calcium Crystal structure Diamond anvil cells Diamonds Elongated structure Hydrogen Laser beam heating Metallic hydrogen Organic chemistry |
title | Unexpected calcium polyhydride CaH4: A possible route to dissociation of hydrogen molecules |
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