First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries
Because of the abundance of magnesium and sulfur and their low cost, the development of magnesium sulfur batteries is very promising. In particular, the battery performance of nanoscale (MgS) n clusters is much better than that of bulk sized MgS. However, the structures, stability, and properties of...
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| creator | Jiang, Xiaoli Wu, Jianbao Zhang, Panyu Jiang, Liyuan Lu, Shuhan Zhao, Xinxin Yin, ZhiXiang |
| description | Because of the abundance of magnesium and sulfur and their low cost, the development of magnesium sulfur batteries is very promising. In particular, the battery performance of nanoscale (MgS)
n
clusters is much better than that of bulk sized MgS. However, the structures, stability, and properties of Mg
x
S
y
and (MgS)
n
clusters, which are very important to improve the performance of Mg-S batteries, are still unexplored. Herein, the most stable structures of Mg
x
S
y
(
x
= 1-8,
y
= 1-8) and (MgS)
n
(
n
= 1-10) are reliably determined using the structure search method and density functional theory to calculate. According to calculation results, MgS
3
and Mg
6
S
8
may not exist in the actual charging and discharging products of magnesium sulfide batteries. The (MgS)
n
(
n
≥ 5) clusters exhibit intriguing cage-like structures, which are favorable for eliminating dangling bonds and enhancing structural stability. Compared to the MgS monomer, each sulfur atom in the clusters is coordinated with more magnesium atoms, thus lengthening the Mg-S bond length and decreasing the Mg-S bond activation energy. Notably, with the increase of dielectric constant of electrolyte solvent, compared to the DME (
= 7.2), THF (
= 7.6) and C
2
H
4
Cl
2
(
= 10.0), Mg
x
S
y
and (MgS)
n
clusters are most stable in the environment of C
3
H
6
O (
= 20.7). It can delay the transformation of magnesium polysulfide to the final product MgS, which is conducive to improving the performance of Mg-S batteries. The predicted characteristic peaks of infrared and Raman spectra provide useful information for
in situ
experimental investigation. Our work represents a significant step towards understanding (MgS)
n
clusters and improving the performance of Mg-S batteries.
During the discharge process, there are two two different paths, Fig. (a), (b) show the number of Mg and S atoms remain unchanged respectively; the final products are all MgS units. |
| doi_str_mv | 10.1039/d3ra03165a |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_proquest_journals_2839687804</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2838247094</sourcerecordid><originalsourceid>FETCH-LOGICAL-c470t-41d35e367b7a925b25d6bd98a77f803470838bf164370ee4bdf86a28b595f31e3</originalsourceid><addsrcrecordid>eNplks1LwzAYxoMobsxdvCsFLyJUk6ZNk5OM6VQYCKLnkrbpzEjTmTQT_3tT96mGQEKeX568HwHgFMFrBDG7KbHhECOS8APQj2BMwggSdri374GhtXPoB0lQRNAx6OE0jv1t2gefE2lsGy6M1IVcKGEDqZfCtnLGW9nowM_aqVaGNZ9pYaWrA-tUJUsRcF0G_08L5WwrTOezU8ONmvPWi1LYE3BUcWXFcL0OwNvk_nX8GE6fH57Go2lYxClswxiVOBGYpHnKWZTkUVKSvGSUp2lFIfYMxTSvEIlxCoWI87KihEc0T1hSYSTwANyufBcur0VZCN0arjKfb83NV9Zwmf1WtHzPZs0y8-XBCULIO1yuHUzz4XxpslraQijFtWiczSIfQeQDYbFHL_6g88YZ7fPrKEZoSmFHXa2owjTWGlFto0Gwe5Zld_hl9NPTkYfP9-PfopsOeuBsBRhbbNXdp8Df4cmowQ</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2839687804</pqid></control><display><type>article</type><title>First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries</title><source>DOAJ Directory of Open Access Journals</source><source>Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals</source><source>PubMed Central</source><source>PubMed Central Open Access</source><creator>Jiang, Xiaoli ; Wu, Jianbao ; Zhang, Panyu ; Jiang, Liyuan ; Lu, Shuhan ; Zhao, Xinxin ; Yin, ZhiXiang</creator><creatorcontrib>Jiang, Xiaoli ; Wu, Jianbao ; Zhang, Panyu ; Jiang, Liyuan ; Lu, Shuhan ; Zhao, Xinxin ; Yin, ZhiXiang</creatorcontrib><description>Because of the abundance of magnesium and sulfur and their low cost, the development of magnesium sulfur batteries is very promising. In particular, the battery performance of nanoscale (MgS)
n
clusters is much better than that of bulk sized MgS. However, the structures, stability, and properties of Mg
x
S
y
and (MgS)
n
clusters, which are very important to improve the performance of Mg-S batteries, are still unexplored. Herein, the most stable structures of Mg
x
S
y
(
x
= 1-8,
y
= 1-8) and (MgS)
n
(
n
= 1-10) are reliably determined using the structure search method and density functional theory to calculate. According to calculation results, MgS
3
and Mg
6
S
8
may not exist in the actual charging and discharging products of magnesium sulfide batteries. The (MgS)
n
(
n
≥ 5) clusters exhibit intriguing cage-like structures, which are favorable for eliminating dangling bonds and enhancing structural stability. Compared to the MgS monomer, each sulfur atom in the clusters is coordinated with more magnesium atoms, thus lengthening the Mg-S bond length and decreasing the Mg-S bond activation energy. Notably, with the increase of dielectric constant of electrolyte solvent, compared to the DME (
= 7.2), THF (
= 7.6) and C
2
H
4
Cl
2
(
= 10.0), Mg
x
S
y
and (MgS)
n
clusters are most stable in the environment of C
3
H
6
O (
= 20.7). It can delay the transformation of magnesium polysulfide to the final product MgS, which is conducive to improving the performance of Mg-S batteries. The predicted characteristic peaks of infrared and Raman spectra provide useful information for
in situ
experimental investigation. Our work represents a significant step towards understanding (MgS)
n
clusters and improving the performance of Mg-S batteries.
During the discharge process, there are two two different paths, Fig. (a), (b) show the number of Mg and S atoms remain unchanged respectively; the final products are all MgS units.</description><identifier>ISSN: 2046-2069</identifier><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/d3ra03165a</identifier><identifier>PMID: 37441038</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Chemistry ; Clusters ; Density functional theory ; First principles ; Infrared spectra ; Magnesium ; Mathematical analysis ; Performance enhancement ; Raman spectra ; Structural stability ; Sulfur</subject><ispartof>RSC advances, 2023-07, Vol.13 (3), p.2926-2933</ispartof><rights>This journal is © The Royal Society of Chemistry.</rights><rights>Copyright Royal Society of Chemistry 2023</rights><rights>This journal is © The Royal Society of Chemistry 2023 The Royal Society of Chemistry</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c470t-41d35e367b7a925b25d6bd98a77f803470838bf164370ee4bdf86a28b595f31e3</citedby><cites>FETCH-LOGICAL-c470t-41d35e367b7a925b25d6bd98a77f803470838bf164370ee4bdf86a28b595f31e3</cites><orcidid>0000-0001-7777-8767 ; 0000-0001-8610-2494</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10335111/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC10335111/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,860,881,27901,27902,53766,53768</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/37441038$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Jiang, Xiaoli</creatorcontrib><creatorcontrib>Wu, Jianbao</creatorcontrib><creatorcontrib>Zhang, Panyu</creatorcontrib><creatorcontrib>Jiang, Liyuan</creatorcontrib><creatorcontrib>Lu, Shuhan</creatorcontrib><creatorcontrib>Zhao, Xinxin</creatorcontrib><creatorcontrib>Yin, ZhiXiang</creatorcontrib><title>First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries</title><title>RSC advances</title><addtitle>RSC Adv</addtitle><description>Because of the abundance of magnesium and sulfur and their low cost, the development of magnesium sulfur batteries is very promising. In particular, the battery performance of nanoscale (MgS)
n
clusters is much better than that of bulk sized MgS. However, the structures, stability, and properties of Mg
x
S
y
and (MgS)
n
clusters, which are very important to improve the performance of Mg-S batteries, are still unexplored. Herein, the most stable structures of Mg
x
S
y
(
x
= 1-8,
y
= 1-8) and (MgS)
n
(
n
= 1-10) are reliably determined using the structure search method and density functional theory to calculate. According to calculation results, MgS
3
and Mg
6
S
8
may not exist in the actual charging and discharging products of magnesium sulfide batteries. The (MgS)
n
(
n
≥ 5) clusters exhibit intriguing cage-like structures, which are favorable for eliminating dangling bonds and enhancing structural stability. Compared to the MgS monomer, each sulfur atom in the clusters is coordinated with more magnesium atoms, thus lengthening the Mg-S bond length and decreasing the Mg-S bond activation energy. Notably, with the increase of dielectric constant of electrolyte solvent, compared to the DME (
= 7.2), THF (
= 7.6) and C
2
H
4
Cl
2
(
= 10.0), Mg
x
S
y
and (MgS)
n
clusters are most stable in the environment of C
3
H
6
O (
= 20.7). It can delay the transformation of magnesium polysulfide to the final product MgS, which is conducive to improving the performance of Mg-S batteries. The predicted characteristic peaks of infrared and Raman spectra provide useful information for
in situ
experimental investigation. Our work represents a significant step towards understanding (MgS)
n
clusters and improving the performance of Mg-S batteries.
During the discharge process, there are two two different paths, Fig. (a), (b) show the number of Mg and S atoms remain unchanged respectively; the final products are all MgS units.</description><subject>Chemistry</subject><subject>Clusters</subject><subject>Density functional theory</subject><subject>First principles</subject><subject>Infrared spectra</subject><subject>Magnesium</subject><subject>Mathematical analysis</subject><subject>Performance enhancement</subject><subject>Raman spectra</subject><subject>Structural stability</subject><subject>Sulfur</subject><issn>2046-2069</issn><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNplks1LwzAYxoMobsxdvCsFLyJUk6ZNk5OM6VQYCKLnkrbpzEjTmTQT_3tT96mGQEKeX568HwHgFMFrBDG7KbHhECOS8APQj2BMwggSdri374GhtXPoB0lQRNAx6OE0jv1t2gefE2lsGy6M1IVcKGEDqZfCtnLGW9nowM_aqVaGNZ9pYaWrA-tUJUsRcF0G_08L5WwrTOezU8ONmvPWi1LYE3BUcWXFcL0OwNvk_nX8GE6fH57Go2lYxClswxiVOBGYpHnKWZTkUVKSvGSUp2lFIfYMxTSvEIlxCoWI87KihEc0T1hSYSTwANyufBcur0VZCN0arjKfb83NV9Zwmf1WtHzPZs0y8-XBCULIO1yuHUzz4XxpslraQijFtWiczSIfQeQDYbFHL_6g88YZ7fPrKEZoSmFHXa2owjTWGlFto0Gwe5Zld_hl9NPTkYfP9-PfopsOeuBsBRhbbNXdp8Df4cmowQ</recordid><startdate>20230707</startdate><enddate>20230707</enddate><creator>Jiang, Xiaoli</creator><creator>Wu, Jianbao</creator><creator>Zhang, Panyu</creator><creator>Jiang, Liyuan</creator><creator>Lu, Shuhan</creator><creator>Zhao, Xinxin</creator><creator>Yin, ZhiXiang</creator><general>Royal Society of Chemistry</general><general>The Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0001-7777-8767</orcidid><orcidid>https://orcid.org/0000-0001-8610-2494</orcidid></search><sort><creationdate>20230707</creationdate><title>First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries</title><author>Jiang, Xiaoli ; Wu, Jianbao ; Zhang, Panyu ; Jiang, Liyuan ; Lu, Shuhan ; Zhao, Xinxin ; Yin, ZhiXiang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c470t-41d35e367b7a925b25d6bd98a77f803470838bf164370ee4bdf86a28b595f31e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Chemistry</topic><topic>Clusters</topic><topic>Density functional theory</topic><topic>First principles</topic><topic>Infrared spectra</topic><topic>Magnesium</topic><topic>Mathematical analysis</topic><topic>Performance enhancement</topic><topic>Raman spectra</topic><topic>Structural stability</topic><topic>Sulfur</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jiang, Xiaoli</creatorcontrib><creatorcontrib>Wu, Jianbao</creatorcontrib><creatorcontrib>Zhang, Panyu</creatorcontrib><creatorcontrib>Jiang, Liyuan</creatorcontrib><creatorcontrib>Lu, Shuhan</creatorcontrib><creatorcontrib>Zhao, Xinxin</creatorcontrib><creatorcontrib>Yin, ZhiXiang</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jiang, Xiaoli</au><au>Wu, Jianbao</au><au>Zhang, Panyu</au><au>Jiang, Liyuan</au><au>Lu, Shuhan</au><au>Zhao, Xinxin</au><au>Yin, ZhiXiang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries</atitle><jtitle>RSC advances</jtitle><addtitle>RSC Adv</addtitle><date>2023-07-07</date><risdate>2023</risdate><volume>13</volume><issue>3</issue><spage>2926</spage><epage>2933</epage><pages>2926-2933</pages><issn>2046-2069</issn><eissn>2046-2069</eissn><abstract>Because of the abundance of magnesium and sulfur and their low cost, the development of magnesium sulfur batteries is very promising. In particular, the battery performance of nanoscale (MgS)
n
clusters is much better than that of bulk sized MgS. However, the structures, stability, and properties of Mg
x
S
y
and (MgS)
n
clusters, which are very important to improve the performance of Mg-S batteries, are still unexplored. Herein, the most stable structures of Mg
x
S
y
(
x
= 1-8,
y
= 1-8) and (MgS)
n
(
n
= 1-10) are reliably determined using the structure search method and density functional theory to calculate. According to calculation results, MgS
3
and Mg
6
S
8
may not exist in the actual charging and discharging products of magnesium sulfide batteries. The (MgS)
n
(
n
≥ 5) clusters exhibit intriguing cage-like structures, which are favorable for eliminating dangling bonds and enhancing structural stability. Compared to the MgS monomer, each sulfur atom in the clusters is coordinated with more magnesium atoms, thus lengthening the Mg-S bond length and decreasing the Mg-S bond activation energy. Notably, with the increase of dielectric constant of electrolyte solvent, compared to the DME (
= 7.2), THF (
= 7.6) and C
2
H
4
Cl
2
(
= 10.0), Mg
x
S
y
and (MgS)
n
clusters are most stable in the environment of C
3
H
6
O (
= 20.7). It can delay the transformation of magnesium polysulfide to the final product MgS, which is conducive to improving the performance of Mg-S batteries. The predicted characteristic peaks of infrared and Raman spectra provide useful information for
in situ
experimental investigation. Our work represents a significant step towards understanding (MgS)
n
clusters and improving the performance of Mg-S batteries.
During the discharge process, there are two two different paths, Fig. (a), (b) show the number of Mg and S atoms remain unchanged respectively; the final products are all MgS units.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>37441038</pmid><doi>10.1039/d3ra03165a</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0001-7777-8767</orcidid><orcidid>https://orcid.org/0000-0001-8610-2494</orcidid><oa>free_for_read</oa></addata></record> |
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| ispartof | RSC advances, 2023-07, Vol.13 (3), p.2926-2933 |
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| language | eng |
| recordid | cdi_proquest_journals_2839687804 |
| source | DOAJ Directory of Open Access Journals; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; PubMed Central; PubMed Central Open Access |
| subjects | Chemistry Clusters Density functional theory First principles Infrared spectra Magnesium Mathematical analysis Performance enhancement Raman spectra Structural stability Sulfur |
| title | First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries |
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