First principles study on stability of base and precious metals pentlandite-like compounds
First principles method was used to investigate the phase stability of the platinum group elements (PGEs) precious metal sulphides, M 9 S 8 (M = Ru, Pd, Os, Ir, Rh, Pt), (Ru,Pd) 9 S 8 and (Os,Pt) 9 S 8 , in pentlandite-like structure from thermodynamic, electronic, mechanical and vibrational stabili...
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| Veröffentlicht in: | Theoretical chemistry accounts 2023, Vol.142 (1), Article 6 |
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| creator | Molala, Kgwajana B. Mkhonto, Peace P. Mehlape, Mofuti A. Ngoepe, Phuti E. |
| description | First principles method was used to investigate the phase stability of the platinum group elements (PGEs) precious metal sulphides, M
9
S
8
(M = Ru, Pd, Os, Ir, Rh, Pt), (Ru,Pd)
9
S
8
and (Os,Pt)
9
S
8
, in pentlandite-like structure from thermodynamic, electronic, mechanical and vibrational stability conditions. The heats of formation of binary systems predicted a decreasing stability: Os
9
S
8
> Ru
9
S
8
> Ir
9
S
8
> Rh
9
S
8
> Pt
9
S
8
> Pd
9
S
8
. For the ternary systems, the stability decreased in the order: Os
5
Pt
4
S
8
> Os
4
Pt
5
S
8
> Ru
5
Pd
4
S
8
> Ru
4
Pd
5
S
8
. The average number of electrons per atom (
e/a
) = 7.58, depicted stability for Rh
9
S
8
, Ir
9
S
8
, (Ru,Pd)
9
S
8
and (Os,Pt)
9
S
8
. The Rh
9
S
8
, Ir
9
S
8
, Pd
9
S
8
and Os
9
S
8
were mechanically and vibrational stable, whereas Pt
9
S
8
and Ru
9
S
8
were unstable. All ternary systems were mechanically stable except for Ru
4
Pd
5
S
8
due to C11 |
| doi_str_mv | 10.1007/s00214-022-02951-0 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2760567456</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2760567456</sourcerecordid><originalsourceid>FETCH-LOGICAL-c200t-19585cb47016a271b99a5bfdd51bb974d306c5da783979243fb557c6ecb8def43</originalsourceid><addsrcrecordid>eNp9kE1LxDAQhoMouK7-AU8Bz9VJmjTtURZXhQUvCuIl5KuStdvWJD3svzdrF7x5CJkwzzthHoSuCdwSAHEXAShhBVCaT8NJASdoQVhJC0pLdnqs65q8n6OLGLeQecrFAn2sfYgJj8H3xo-dizimye7x0OdCad_5lB8t1io6rHqbSWf8MEW8c0l1EY-uT11u-OSKzn85bIbdOEy9jZforM2EuzreS_S2fnhdPRWbl8fn1f2mMBQgFaThNTeaCSCVooLoplFct9ZyonUjmC2hMtwqUZeNaCgrW825MJUzurauZeUS3cxzxzB8Ty4muR2m0OcvJRUV8EowXmWKzpQJQ4zBtTLvvFNhLwnIg0M5O5RZjPx1KCGHyjkUD4I-Xfgb_U_qByajdU4</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2760567456</pqid></control><display><type>article</type><title>First principles study on stability of base and precious metals pentlandite-like compounds</title><source>SpringerLink Journals</source><creator>Molala, Kgwajana B. ; Mkhonto, Peace P. ; Mehlape, Mofuti A. ; Ngoepe, Phuti E.</creator><creatorcontrib>Molala, Kgwajana B. ; Mkhonto, Peace P. ; Mehlape, Mofuti A. ; Ngoepe, Phuti E.</creatorcontrib><description>First principles method was used to investigate the phase stability of the platinum group elements (PGEs) precious metal sulphides, M
9
S
8
(M = Ru, Pd, Os, Ir, Rh, Pt), (Ru,Pd)
9
S
8
and (Os,Pt)
9
S
8
, in pentlandite-like structure from thermodynamic, electronic, mechanical and vibrational stability conditions. The heats of formation of binary systems predicted a decreasing stability: Os
9
S
8
> Ru
9
S
8
> Ir
9
S
8
> Rh
9
S
8
> Pt
9
S
8
> Pd
9
S
8
. For the ternary systems, the stability decreased in the order: Os
5
Pt
4
S
8
> Os
4
Pt
5
S
8
> Ru
5
Pd
4
S
8
> Ru
4
Pd
5
S
8
. The average number of electrons per atom (
e/a
) = 7.58, depicted stability for Rh
9
S
8
, Ir
9
S
8
, (Ru,Pd)
9
S
8
and (Os,Pt)
9
S
8
. The Rh
9
S
8
, Ir
9
S
8
, Pd
9
S
8
and Os
9
S
8
were mechanically and vibrational stable, whereas Pt
9
S
8
and Ru
9
S
8
were unstable. All ternary systems were mechanically stable except for Ru
4
Pd
5
S
8
due to C11 < C12. These findings established a possible existence of PGEs metal sulphides in a pentlandite-like structure and predicted new precious metal sulphides.</description><identifier>ISSN: 1432-881X</identifier><identifier>EISSN: 1432-2234</identifier><identifier>DOI: 10.1007/s00214-022-02951-0</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Atomic/Molecular Structure and Spectra ; Binary systems ; Chemistry ; Chemistry and Materials Science ; First principles ; Heat of formation ; Inorganic Chemistry ; Iridium ; Metal sulfides ; Nickel ores ; Noble metals ; Organic Chemistry ; Osmium ; Palladium ; Pentlandite ; Phase stability ; Physical Chemistry ; Platinum ; Ruthenium ; Ternary systems ; Theoretical and Computational Chemistry</subject><ispartof>Theoretical chemistry accounts, 2023, Vol.142 (1), Article 6</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c200t-19585cb47016a271b99a5bfdd51bb974d306c5da783979243fb557c6ecb8def43</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/s00214-022-02951-0$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00214-022-02951-0$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Molala, Kgwajana B.</creatorcontrib><creatorcontrib>Mkhonto, Peace P.</creatorcontrib><creatorcontrib>Mehlape, Mofuti A.</creatorcontrib><creatorcontrib>Ngoepe, Phuti E.</creatorcontrib><title>First principles study on stability of base and precious metals pentlandite-like compounds</title><title>Theoretical chemistry accounts</title><addtitle>Theor Chem Acc</addtitle><description>First principles method was used to investigate the phase stability of the platinum group elements (PGEs) precious metal sulphides, M
9
S
8
(M = Ru, Pd, Os, Ir, Rh, Pt), (Ru,Pd)
9
S
8
and (Os,Pt)
9
S
8
, in pentlandite-like structure from thermodynamic, electronic, mechanical and vibrational stability conditions. The heats of formation of binary systems predicted a decreasing stability: Os
9
S
8
> Ru
9
S
8
> Ir
9
S
8
> Rh
9
S
8
> Pt
9
S
8
> Pd
9
S
8
. For the ternary systems, the stability decreased in the order: Os
5
Pt
4
S
8
> Os
4
Pt
5
S
8
> Ru
5
Pd
4
S
8
> Ru
4
Pd
5
S
8
. The average number of electrons per atom (
e/a
) = 7.58, depicted stability for Rh
9
S
8
, Ir
9
S
8
, (Ru,Pd)
9
S
8
and (Os,Pt)
9
S
8
. The Rh
9
S
8
, Ir
9
S
8
, Pd
9
S
8
and Os
9
S
8
were mechanically and vibrational stable, whereas Pt
9
S
8
and Ru
9
S
8
were unstable. All ternary systems were mechanically stable except for Ru
4
Pd
5
S
8
due to C11 < C12. These findings established a possible existence of PGEs metal sulphides in a pentlandite-like structure and predicted new precious metal sulphides.</description><subject>Atomic/Molecular Structure and Spectra</subject><subject>Binary systems</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>First principles</subject><subject>Heat of formation</subject><subject>Inorganic Chemistry</subject><subject>Iridium</subject><subject>Metal sulfides</subject><subject>Nickel ores</subject><subject>Noble metals</subject><subject>Organic Chemistry</subject><subject>Osmium</subject><subject>Palladium</subject><subject>Pentlandite</subject><subject>Phase stability</subject><subject>Physical Chemistry</subject><subject>Platinum</subject><subject>Ruthenium</subject><subject>Ternary systems</subject><subject>Theoretical and Computational Chemistry</subject><issn>1432-881X</issn><issn>1432-2234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp9kE1LxDAQhoMouK7-AU8Bz9VJmjTtURZXhQUvCuIl5KuStdvWJD3svzdrF7x5CJkwzzthHoSuCdwSAHEXAShhBVCaT8NJASdoQVhJC0pLdnqs65q8n6OLGLeQecrFAn2sfYgJj8H3xo-dizimye7x0OdCad_5lB8t1io6rHqbSWf8MEW8c0l1EY-uT11u-OSKzn85bIbdOEy9jZforM2EuzreS_S2fnhdPRWbl8fn1f2mMBQgFaThNTeaCSCVooLoplFct9ZyonUjmC2hMtwqUZeNaCgrW825MJUzurauZeUS3cxzxzB8Ty4muR2m0OcvJRUV8EowXmWKzpQJQ4zBtTLvvFNhLwnIg0M5O5RZjPx1KCGHyjkUD4I-Xfgb_U_qByajdU4</recordid><startdate>2023</startdate><enddate>2023</enddate><creator>Molala, Kgwajana B.</creator><creator>Mkhonto, Peace P.</creator><creator>Mehlape, Mofuti A.</creator><creator>Ngoepe, Phuti E.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>2023</creationdate><title>First principles study on stability of base and precious metals pentlandite-like compounds</title><author>Molala, Kgwajana B. ; Mkhonto, Peace P. ; Mehlape, Mofuti A. ; Ngoepe, Phuti E.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c200t-19585cb47016a271b99a5bfdd51bb974d306c5da783979243fb557c6ecb8def43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Atomic/Molecular Structure and Spectra</topic><topic>Binary systems</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>First principles</topic><topic>Heat of formation</topic><topic>Inorganic Chemistry</topic><topic>Iridium</topic><topic>Metal sulfides</topic><topic>Nickel ores</topic><topic>Noble metals</topic><topic>Organic Chemistry</topic><topic>Osmium</topic><topic>Palladium</topic><topic>Pentlandite</topic><topic>Phase stability</topic><topic>Physical Chemistry</topic><topic>Platinum</topic><topic>Ruthenium</topic><topic>Ternary systems</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Molala, Kgwajana B.</creatorcontrib><creatorcontrib>Mkhonto, Peace P.</creatorcontrib><creatorcontrib>Mehlape, Mofuti A.</creatorcontrib><creatorcontrib>Ngoepe, Phuti E.</creatorcontrib><collection>CrossRef</collection><jtitle>Theoretical chemistry accounts</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Molala, Kgwajana B.</au><au>Mkhonto, Peace P.</au><au>Mehlape, Mofuti A.</au><au>Ngoepe, Phuti E.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First principles study on stability of base and precious metals pentlandite-like compounds</atitle><jtitle>Theoretical chemistry accounts</jtitle><stitle>Theor Chem Acc</stitle><date>2023</date><risdate>2023</risdate><volume>142</volume><issue>1</issue><artnum>6</artnum><issn>1432-881X</issn><eissn>1432-2234</eissn><abstract>First principles method was used to investigate the phase stability of the platinum group elements (PGEs) precious metal sulphides, M
9
S
8
(M = Ru, Pd, Os, Ir, Rh, Pt), (Ru,Pd)
9
S
8
and (Os,Pt)
9
S
8
, in pentlandite-like structure from thermodynamic, electronic, mechanical and vibrational stability conditions. The heats of formation of binary systems predicted a decreasing stability: Os
9
S
8
> Ru
9
S
8
> Ir
9
S
8
> Rh
9
S
8
> Pt
9
S
8
> Pd
9
S
8
. For the ternary systems, the stability decreased in the order: Os
5
Pt
4
S
8
> Os
4
Pt
5
S
8
> Ru
5
Pd
4
S
8
> Ru
4
Pd
5
S
8
. The average number of electrons per atom (
e/a
) = 7.58, depicted stability for Rh
9
S
8
, Ir
9
S
8
, (Ru,Pd)
9
S
8
and (Os,Pt)
9
S
8
. The Rh
9
S
8
, Ir
9
S
8
, Pd
9
S
8
and Os
9
S
8
were mechanically and vibrational stable, whereas Pt
9
S
8
and Ru
9
S
8
were unstable. All ternary systems were mechanically stable except for Ru
4
Pd
5
S
8
due to C11 < C12. These findings established a possible existence of PGEs metal sulphides in a pentlandite-like structure and predicted new precious metal sulphides.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00214-022-02951-0</doi></addata></record> |
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| language | eng |
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| source | SpringerLink Journals |
| subjects | Atomic/Molecular Structure and Spectra Binary systems Chemistry Chemistry and Materials Science First principles Heat of formation Inorganic Chemistry Iridium Metal sulfides Nickel ores Noble metals Organic Chemistry Osmium Palladium Pentlandite Phase stability Physical Chemistry Platinum Ruthenium Ternary systems Theoretical and Computational Chemistry |
| title | First principles study on stability of base and precious metals pentlandite-like compounds |
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