Ultralow work function of the electride Sr3CrN3
Electrides have valence electrons that occupy free space in the crystal structure, making them easier to extract. This feature can be used in catalysis for important reactions that usually require a high-temperature and high-pressure environments, such as ammonia synthesis. In this paper, we use den...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2022-04, Vol.24 (15), p.8854-8858 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Wang, Cuicui Xu, Miaoting Butler, Keith T Burton, Lee A |
| description | Electrides have valence electrons that occupy free space in the crystal structure, making them easier to extract. This feature can be used in catalysis for important reactions that usually require a high-temperature and high-pressure environments, such as ammonia synthesis. In this paper, we use density functional theory to investigate the behaviour of interstitial electrons of the 1-dimensional electride Sr3CrN3. We find that the bulk excess electron density persists on introduction of surface terminations, that the crystal termination perpendicular to the 1D free-electron channel is highly stable and we confirm an extremely low work function with hybrid functional methods. Our results indicate that Sr3CrN3 is a potentially important novel catalyst, with accessible, directional and extractable free electron density. |
| doi_str_mv | 10.1039/d1cp05623a |
| format | Article |
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This feature can be used in catalysis for important reactions that usually require a high-temperature and high-pressure environments, such as ammonia synthesis. In this paper, we use density functional theory to investigate the behaviour of interstitial electrons of the 1-dimensional electride Sr3CrN3. We find that the bulk excess electron density persists on introduction of surface terminations, that the crystal termination perpendicular to the 1D free-electron channel is highly stable and we confirm an extremely low work function with hybrid functional methods. Our results indicate that Sr3CrN3 is a potentially important novel catalyst, with accessible, directional and extractable free electron density.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d1cp05623a</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Ammonia ; Bulk density ; Catalysis ; Crystal structure ; Density functional theory ; Electron density ; Electrons ; Feature extraction ; Free electrons ; High temperature ; Work functions</subject><ispartof>Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (15), p.8854-8858</ispartof><rights>Copyright Royal Society of Chemistry 2022</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Wang, Cuicui</creatorcontrib><creatorcontrib>Xu, Miaoting</creatorcontrib><creatorcontrib>Butler, Keith T</creatorcontrib><creatorcontrib>Burton, Lee A</creatorcontrib><title>Ultralow work function of the electride Sr3CrN3</title><title>Physical chemistry chemical physics : PCCP</title><description>Electrides have valence electrons that occupy free space in the crystal structure, making them easier to extract. This feature can be used in catalysis for important reactions that usually require a high-temperature and high-pressure environments, such as ammonia synthesis. In this paper, we use density functional theory to investigate the behaviour of interstitial electrons of the 1-dimensional electride Sr3CrN3. We find that the bulk excess electron density persists on introduction of surface terminations, that the crystal termination perpendicular to the 1D free-electron channel is highly stable and we confirm an extremely low work function with hybrid functional methods. Our results indicate that Sr3CrN3 is a potentially important novel catalyst, with accessible, directional and extractable free electron density.</description><subject>Ammonia</subject><subject>Bulk density</subject><subject>Catalysis</subject><subject>Crystal structure</subject><subject>Density functional theory</subject><subject>Electron density</subject><subject>Electrons</subject><subject>Feature extraction</subject><subject>Free electrons</subject><subject>High temperature</subject><subject>Work functions</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNpdzstKAzEYBeAgCtbqxicIuHEzNvfLUoo3KLrQrktM_uDUOBmTDH19K4oLV-csPg4HoXNKrijhdhGoH4lUjLsDNKNC8c4SIw7_ulbH6KTWLSGESspnaLFOrbiUd3iXyzuO0-BbnwecI25vgCGBb6UPgJ8LX5ZHfoqOoksVzn5zjta3Ny_L-271dPewvF51I5OsdZKYV9BGWedNDC6CUoJQy5Qm1lLpdQQaNBccAgOrWPAStLBSeKEpt5HP0eXP7ljy5wS1bT766iElN0Ce6oYpIY00luo9vfhHt3kqw_7dt7JKai4l_wLdnlEl</recordid><startdate>20220413</startdate><enddate>20220413</enddate><creator>Wang, Cuicui</creator><creator>Xu, Miaoting</creator><creator>Butler, Keith T</creator><creator>Burton, Lee A</creator><general>Royal Society of Chemistry</general><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20220413</creationdate><title>Ultralow work function of the electride Sr3CrN3</title><author>Wang, Cuicui ; Xu, Miaoting ; Butler, Keith T ; Burton, Lee A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p252t-508be7869ac8fdafe66401926709915c7fe1d7343ed2e962dc5e74954c47139f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Ammonia</topic><topic>Bulk density</topic><topic>Catalysis</topic><topic>Crystal structure</topic><topic>Density functional theory</topic><topic>Electron density</topic><topic>Electrons</topic><topic>Feature extraction</topic><topic>Free electrons</topic><topic>High temperature</topic><topic>Work functions</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wang, Cuicui</creatorcontrib><creatorcontrib>Xu, Miaoting</creatorcontrib><creatorcontrib>Butler, Keith T</creatorcontrib><creatorcontrib>Burton, Lee A</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wang, Cuicui</au><au>Xu, Miaoting</au><au>Butler, Keith T</au><au>Burton, Lee A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ultralow work function of the electride Sr3CrN3</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2022-04-13</date><risdate>2022</risdate><volume>24</volume><issue>15</issue><spage>8854</spage><epage>8858</epage><pages>8854-8858</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Electrides have valence electrons that occupy free space in the crystal structure, making them easier to extract. 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| source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
| subjects | Ammonia Bulk density Catalysis Crystal structure Density functional theory Electron density Electrons Feature extraction Free electrons High temperature Work functions |
| title | Ultralow work function of the electride Sr3CrN3 |
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