Exploring promising gas sensing and highly active catalysts for CO oxidation: transition-metal (Fe, Co and Ni) adsorbed Janus MoSSe monolayers
From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH 3 and H 2 S) adsorbed on the Ni-MoSSe monolayer and CO catalytic oxidation on the Fe-MoSSe monolayer are systematically investigated. An increasing order (Fe...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2021-05, Vol.23 (18), p.114-1114 |
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| creator | Guo, Jia-Xing Wu, Shao-Yi Zhong, Si-Ying Zhang, Gao-Jun Yu, Xing-Yuan Wu, Li-Na |
| description | From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH
3
and H
2
S) adsorbed on the Ni-MoSSe monolayer and CO catalytic oxidation on the Fe-MoSSe monolayer are systematically investigated. An increasing order (Fe-MoSSe < Co-MoSSe < Ni-MoSSe) is found for the stability and band gap of the TM atom adsorbed Janus MoSSe monolayer. These toxic gas molecules are found to be weakly physisorbed and strongly chemisorbed on the pristine and Ni-MoSSe monolayers, respectively. The electronic structure and gas molecular adsorption properties of the Janus MoSSe monolayer can be modulated by adsorbing different TM atoms and gas molecules. Particularly, the CO catalytic oxidation can be realized on the Fe-MoSSe monolayer in light of the more preferable Eley-Rideal (ER) mechanism with the two-step route (CO + O
2
→ OOCO → CO
2
+ O
ads
, CO + O
ads
→ CO
2
) with highly exothermic processes in each step. The adsorption of TM atoms which may greatly enhance gas sensing performance and catalytic performance of CO oxidation based on the Janus MoSSe monolayer is further discussed.
From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH
3
and H
2
S) adsorbed on Ni-MoSSe monolayers and CO catalytic oxidation on Fe-MoSSe monolayers are systematically investigated. |
| doi_str_mv | 10.1039/d1cp00994j |
| format | Article |
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3
and H
2
S) adsorbed on the Ni-MoSSe monolayer and CO catalytic oxidation on the Fe-MoSSe monolayer are systematically investigated. An increasing order (Fe-MoSSe < Co-MoSSe < Ni-MoSSe) is found for the stability and band gap of the TM atom adsorbed Janus MoSSe monolayer. These toxic gas molecules are found to be weakly physisorbed and strongly chemisorbed on the pristine and Ni-MoSSe monolayers, respectively. The electronic structure and gas molecular adsorption properties of the Janus MoSSe monolayer can be modulated by adsorbing different TM atoms and gas molecules. Particularly, the CO catalytic oxidation can be realized on the Fe-MoSSe monolayer in light of the more preferable Eley-Rideal (ER) mechanism with the two-step route (CO + O
2
→ OOCO → CO
2
+ O
ads
, CO + O
ads
→ CO
2
) with highly exothermic processes in each step. The adsorption of TM atoms which may greatly enhance gas sensing performance and catalytic performance of CO oxidation based on the Janus MoSSe monolayer is further discussed.
From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH
3
and H
2
S) adsorbed on Ni-MoSSe monolayers and CO catalytic oxidation on Fe-MoSSe monolayers are systematically investigated.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d1cp00994j</identifier><identifier>PMID: 33942039</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Adsorption ; Ammonia ; Carbon dioxide ; Carbon monoxide ; Catalytic oxidation ; Cobalt ; Electronic structure ; First principles ; Gas sensors ; Hydrogen sulfide ; Iron ; Molecular structure ; Monolayers ; Nickel ; Oxidation ; Transition metals</subject><ispartof>Physical chemistry chemical physics : PCCP, 2021-05, Vol.23 (18), p.114-1114</ispartof><rights>Copyright Royal Society of Chemistry 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c374t-81afa90ca1a9cdbe22107081795572d4b98ba64e9025488b10e659c41c10f4b53</citedby><cites>FETCH-LOGICAL-c374t-81afa90ca1a9cdbe22107081795572d4b98ba64e9025488b10e659c41c10f4b53</cites><orcidid>0000-0003-0947-8337</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33942039$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Guo, Jia-Xing</creatorcontrib><creatorcontrib>Wu, Shao-Yi</creatorcontrib><creatorcontrib>Zhong, Si-Ying</creatorcontrib><creatorcontrib>Zhang, Gao-Jun</creatorcontrib><creatorcontrib>Yu, Xing-Yuan</creatorcontrib><creatorcontrib>Wu, Li-Na</creatorcontrib><title>Exploring promising gas sensing and highly active catalysts for CO oxidation: transition-metal (Fe, Co and Ni) adsorbed Janus MoSSe monolayers</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH
3
and H
2
S) adsorbed on the Ni-MoSSe monolayer and CO catalytic oxidation on the Fe-MoSSe monolayer are systematically investigated. An increasing order (Fe-MoSSe < Co-MoSSe < Ni-MoSSe) is found for the stability and band gap of the TM atom adsorbed Janus MoSSe monolayer. These toxic gas molecules are found to be weakly physisorbed and strongly chemisorbed on the pristine and Ni-MoSSe monolayers, respectively. The electronic structure and gas molecular adsorption properties of the Janus MoSSe monolayer can be modulated by adsorbing different TM atoms and gas molecules. Particularly, the CO catalytic oxidation can be realized on the Fe-MoSSe monolayer in light of the more preferable Eley-Rideal (ER) mechanism with the two-step route (CO + O
2
→ OOCO → CO
2
+ O
ads
, CO + O
ads
→ CO
2
) with highly exothermic processes in each step. The adsorption of TM atoms which may greatly enhance gas sensing performance and catalytic performance of CO oxidation based on the Janus MoSSe monolayer is further discussed.
From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH
3
and H
2
S) adsorbed on Ni-MoSSe monolayers and CO catalytic oxidation on Fe-MoSSe monolayers are systematically investigated.</description><subject>Adsorption</subject><subject>Ammonia</subject><subject>Carbon dioxide</subject><subject>Carbon monoxide</subject><subject>Catalytic oxidation</subject><subject>Cobalt</subject><subject>Electronic structure</subject><subject>First principles</subject><subject>Gas sensors</subject><subject>Hydrogen sulfide</subject><subject>Iron</subject><subject>Molecular structure</subject><subject>Monolayers</subject><subject>Nickel</subject><subject>Oxidation</subject><subject>Transition metals</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpFkctOwzAQRS0EouWxYQ-yxAYQATu2k5gdCpSHCkUC1tHEcdpUSVzsFLU_wTeTPiirudKcuaO5g9ARJVeUMHmdUTUhREo-3kJdygPmSRLx7Y0Ogw7ac25MCKGCsl3UYUxyvx3top_72aQ0tqiHeGJNVbiFGoLDTtdLDXWGR8VwVM4xqKb41lhBA-XcNQ7nxuJ4gM2syKApTH2DGwvt2EJ7lW4xfNbTlzg2S5vX4hxD5oxNdYafoZ46_GLe3zWuTG1KmGvrDtBODqXTh-u6jz579x_xo9cfPDzFt31PsZA3XkQhB0kUUJAqS7XvUxKSiIZSiNDPeCqjFAKuJfEFj6KUEh0IqThVlOQ8FWwfna5826O_pto1ydhMbd2uTHzhi0CIiEUtdbGilDXOWZ0nE1tUYOcJJcki-uSOxm_L6J9b-GRtOU0rnW3Qv6xb4HgFWKc23f_fsV8QNYjH</recordid><startdate>20210512</startdate><enddate>20210512</enddate><creator>Guo, Jia-Xing</creator><creator>Wu, Shao-Yi</creator><creator>Zhong, Si-Ying</creator><creator>Zhang, Gao-Jun</creator><creator>Yu, Xing-Yuan</creator><creator>Wu, Li-Na</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0003-0947-8337</orcidid></search><sort><creationdate>20210512</creationdate><title>Exploring promising gas sensing and highly active catalysts for CO oxidation: transition-metal (Fe, Co and Ni) adsorbed Janus MoSSe monolayers</title><author>Guo, Jia-Xing ; Wu, Shao-Yi ; Zhong, Si-Ying ; Zhang, Gao-Jun ; Yu, Xing-Yuan ; Wu, Li-Na</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c374t-81afa90ca1a9cdbe22107081795572d4b98ba64e9025488b10e659c41c10f4b53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Adsorption</topic><topic>Ammonia</topic><topic>Carbon dioxide</topic><topic>Carbon monoxide</topic><topic>Catalytic oxidation</topic><topic>Cobalt</topic><topic>Electronic structure</topic><topic>First principles</topic><topic>Gas sensors</topic><topic>Hydrogen sulfide</topic><topic>Iron</topic><topic>Molecular structure</topic><topic>Monolayers</topic><topic>Nickel</topic><topic>Oxidation</topic><topic>Transition metals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Guo, Jia-Xing</creatorcontrib><creatorcontrib>Wu, Shao-Yi</creatorcontrib><creatorcontrib>Zhong, Si-Ying</creatorcontrib><creatorcontrib>Zhang, Gao-Jun</creatorcontrib><creatorcontrib>Yu, Xing-Yuan</creatorcontrib><creatorcontrib>Wu, Li-Na</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><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><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Guo, Jia-Xing</au><au>Wu, Shao-Yi</au><au>Zhong, Si-Ying</au><au>Zhang, Gao-Jun</au><au>Yu, Xing-Yuan</au><au>Wu, Li-Na</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Exploring promising gas sensing and highly active catalysts for CO oxidation: transition-metal (Fe, Co and Ni) adsorbed Janus MoSSe monolayers</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2021-05-12</date><risdate>2021</risdate><volume>23</volume><issue>18</issue><spage>114</spage><epage>1114</epage><pages>114-1114</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH
3
and H
2
S) adsorbed on the Ni-MoSSe monolayer and CO catalytic oxidation on the Fe-MoSSe monolayer are systematically investigated. An increasing order (Fe-MoSSe < Co-MoSSe < Ni-MoSSe) is found for the stability and band gap of the TM atom adsorbed Janus MoSSe monolayer. These toxic gas molecules are found to be weakly physisorbed and strongly chemisorbed on the pristine and Ni-MoSSe monolayers, respectively. The electronic structure and gas molecular adsorption properties of the Janus MoSSe monolayer can be modulated by adsorbing different TM atoms and gas molecules. Particularly, the CO catalytic oxidation can be realized on the Fe-MoSSe monolayer in light of the more preferable Eley-Rideal (ER) mechanism with the two-step route (CO + O
2
→ OOCO → CO
2
+ O
ads
, CO + O
ads
→ CO
2
) with highly exothermic processes in each step. The adsorption of TM atoms which may greatly enhance gas sensing performance and catalytic performance of CO oxidation based on the Janus MoSSe monolayer is further discussed.
From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH
3
and H
2
S) adsorbed on Ni-MoSSe monolayers and CO catalytic oxidation on Fe-MoSSe monolayers are systematically investigated.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>33942039</pmid><doi>10.1039/d1cp00994j</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0003-0947-8337</orcidid></addata></record> |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Adsorption Ammonia Carbon dioxide Carbon monoxide Catalytic oxidation Cobalt Electronic structure First principles Gas sensors Hydrogen sulfide Iron Molecular structure Monolayers Nickel Oxidation Transition metals |
| title | Exploring promising gas sensing and highly active catalysts for CO oxidation: transition-metal (Fe, Co and Ni) adsorbed Janus MoSSe monolayers |
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