Ethanol adsorption on Ni doped Mo2C(001): a theoretical study
Ethanol adsorption on Ni/Mo 2 C (001) surface at low coverage is studied using Density Functional theory calculations (with van der Waals corrections). The Mo 2 C surface is modeled from the hexagonal closed-packed (HCP) phase carbide (β-Mo 2 C). Based on the lower surface energy, we considered the...
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| Veröffentlicht in: | Topics in catalysis 2022, Vol.65 (7-8), p.839-847 |
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| container_title | Topics in catalysis |
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| creator | Jiménez, M. J. Lissarrague, M. Sosa Bechthold, P. González, E. A. Jasen, P. V. Juan, A. |
| description | Ethanol adsorption on Ni/Mo
2
C (001) surface at low coverage is studied using Density Functional theory calculations (with van der Waals corrections). The Mo
2
C surface is modeled from the hexagonal closed-packed (HCP) phase carbide (β-Mo
2
C). Based on the lower surface energy, we considered the Mo termination and a single Ni as an adatom. The most favorable location for Ni is a FCC site and some charge is transferred from the surface to this atom. Ethanol is then adsorbed on top of this Ni site with − 1.39 eV. The electronic structure (DOS) of Mo
2
C presents a metallic character and Ni a narrow d band shifted above the Fermi level by the carbide influence. The DOS of ethanol-based states are stabilized to lower energies after adsorption. The most affected are those states from −OH group. A bond is formed between Ni-O at about 2Å while the -OH distance shows an elongation of only 1.7%. |
| doi_str_mv | 10.1007/s11244-022-01596-4 |
| format | Article |
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2
C (001) surface at low coverage is studied using Density Functional theory calculations (with van der Waals corrections). The Mo
2
C surface is modeled from the hexagonal closed-packed (HCP) phase carbide (β-Mo
2
C). Based on the lower surface energy, we considered the Mo termination and a single Ni as an adatom. The most favorable location for Ni is a FCC site and some charge is transferred from the surface to this atom. Ethanol is then adsorbed on top of this Ni site with − 1.39 eV. The electronic structure (DOS) of Mo
2
C presents a metallic character and Ni a narrow d band shifted above the Fermi level by the carbide influence. The DOS of ethanol-based states are stabilized to lower energies after adsorption. The most affected are those states from −OH group. A bond is formed between Ni-O at about 2Å while the -OH distance shows an elongation of only 1.7%.</description><identifier>ISSN: 1022-5528</identifier><identifier>EISSN: 1572-9028</identifier><identifier>DOI: 10.1007/s11244-022-01596-4</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Adatoms ; Adsorption ; Catalysis ; Characterization and Evaluation of Materials ; Charge transfer ; Chemistry ; Chemistry and Materials Science ; Density functional theory ; Density of states ; Electronic structure ; Elongation ; Ethanol ; Industrial Chemistry/Chemical Engineering ; Molybdenum carbide ; Original Paper ; Pharmacy ; Physical Chemistry ; Surface chemistry ; Surface energy</subject><ispartof>Topics in catalysis, 2022, Vol.65 (7-8), p.839-847</ispartof><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022</rights><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-878292565755d04ef17c9aeb1add566923bf56150ee9317a234e6e8661466fa3</citedby><cites>FETCH-LOGICAL-c319t-878292565755d04ef17c9aeb1add566923bf56150ee9317a234e6e8661466fa3</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/s11244-022-01596-4$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11244-022-01596-4$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27915,27916,41479,42548,51310</link.rule.ids></links><search><creatorcontrib>Jiménez, M. J.</creatorcontrib><creatorcontrib>Lissarrague, M. Sosa</creatorcontrib><creatorcontrib>Bechthold, P.</creatorcontrib><creatorcontrib>González, E. A.</creatorcontrib><creatorcontrib>Jasen, P. V.</creatorcontrib><creatorcontrib>Juan, A.</creatorcontrib><title>Ethanol adsorption on Ni doped Mo2C(001): a theoretical study</title><title>Topics in catalysis</title><addtitle>Top Catal</addtitle><description>Ethanol adsorption on Ni/Mo
2
C (001) surface at low coverage is studied using Density Functional theory calculations (with van der Waals corrections). The Mo
2
C surface is modeled from the hexagonal closed-packed (HCP) phase carbide (β-Mo
2
C). Based on the lower surface energy, we considered the Mo termination and a single Ni as an adatom. The most favorable location for Ni is a FCC site and some charge is transferred from the surface to this atom. Ethanol is then adsorbed on top of this Ni site with − 1.39 eV. The electronic structure (DOS) of Mo
2
C presents a metallic character and Ni a narrow d band shifted above the Fermi level by the carbide influence. The DOS of ethanol-based states are stabilized to lower energies after adsorption. The most affected are those states from −OH group. A bond is formed between Ni-O at about 2Å while the -OH distance shows an elongation of only 1.7%.</description><subject>Adatoms</subject><subject>Adsorption</subject><subject>Catalysis</subject><subject>Characterization and Evaluation of Materials</subject><subject>Charge transfer</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Density functional theory</subject><subject>Density of states</subject><subject>Electronic structure</subject><subject>Elongation</subject><subject>Ethanol</subject><subject>Industrial Chemistry/Chemical Engineering</subject><subject>Molybdenum carbide</subject><subject>Original Paper</subject><subject>Pharmacy</subject><subject>Physical Chemistry</subject><subject>Surface chemistry</subject><subject>Surface energy</subject><issn>1022-5528</issn><issn>1572-9028</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9kE1LAzEQhoMoWD_-gKcFL3qIZiYfuxE8SKkfUPXSe0g3WbulbtZke-i_N3UFb8LADMz7zMBDyAWwG2CsvE0AKARliJSB1IqKAzIBWSLVDKvDPO9XUmJ1TE5SWjOGUGo9IfezYWW7sCmsSyH2Qxu6ItdbW7jQe1e8BpxeMQbXd4UthpUP0Q9tbTdFGrZud0aOGrtJ_vy3n5LF42wxfabz96eX6cOc1hz0QKuyQo1SyVJKx4RvoKy19UuwzkmlNPJlIxVI5r3mUFrkwitfKQVCqcbyU3I5nu1j-Nr6NJh12MYufzSoNBeZRJZTOKbqGFKKvjF9bD9t3BlgZm_JjJZMVmF-LBmRIT5CKYe7Dx__Tv9DfQNXQmbo</recordid><startdate>2022</startdate><enddate>2022</enddate><creator>Jiménez, M. J.</creator><creator>Lissarrague, M. Sosa</creator><creator>Bechthold, P.</creator><creator>González, E. A.</creator><creator>Jasen, P. V.</creator><creator>Juan, A.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>2022</creationdate><title>Ethanol adsorption on Ni doped Mo2C(001): a theoretical study</title><author>Jiménez, M. J. ; Lissarrague, M. Sosa ; Bechthold, P. ; González, E. A. ; Jasen, P. V. ; Juan, A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-878292565755d04ef17c9aeb1add566923bf56150ee9317a234e6e8661466fa3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Adatoms</topic><topic>Adsorption</topic><topic>Catalysis</topic><topic>Characterization and Evaluation of Materials</topic><topic>Charge transfer</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Density functional theory</topic><topic>Density of states</topic><topic>Electronic structure</topic><topic>Elongation</topic><topic>Ethanol</topic><topic>Industrial Chemistry/Chemical Engineering</topic><topic>Molybdenum carbide</topic><topic>Original Paper</topic><topic>Pharmacy</topic><topic>Physical Chemistry</topic><topic>Surface chemistry</topic><topic>Surface energy</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jiménez, M. J.</creatorcontrib><creatorcontrib>Lissarrague, M. Sosa</creatorcontrib><creatorcontrib>Bechthold, P.</creatorcontrib><creatorcontrib>González, E. A.</creatorcontrib><creatorcontrib>Jasen, P. V.</creatorcontrib><creatorcontrib>Juan, A.</creatorcontrib><collection>CrossRef</collection><jtitle>Topics in catalysis</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jiménez, M. J.</au><au>Lissarrague, M. Sosa</au><au>Bechthold, P.</au><au>González, E. A.</au><au>Jasen, P. V.</au><au>Juan, A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ethanol adsorption on Ni doped Mo2C(001): a theoretical study</atitle><jtitle>Topics in catalysis</jtitle><stitle>Top Catal</stitle><date>2022</date><risdate>2022</risdate><volume>65</volume><issue>7-8</issue><spage>839</spage><epage>847</epage><pages>839-847</pages><issn>1022-5528</issn><eissn>1572-9028</eissn><abstract>Ethanol adsorption on Ni/Mo
2
C (001) surface at low coverage is studied using Density Functional theory calculations (with van der Waals corrections). The Mo
2
C surface is modeled from the hexagonal closed-packed (HCP) phase carbide (β-Mo
2
C). Based on the lower surface energy, we considered the Mo termination and a single Ni as an adatom. The most favorable location for Ni is a FCC site and some charge is transferred from the surface to this atom. Ethanol is then adsorbed on top of this Ni site with − 1.39 eV. The electronic structure (DOS) of Mo
2
C presents a metallic character and Ni a narrow d band shifted above the Fermi level by the carbide influence. The DOS of ethanol-based states are stabilized to lower energies after adsorption. The most affected are those states from −OH group. A bond is formed between Ni-O at about 2Å while the -OH distance shows an elongation of only 1.7%.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11244-022-01596-4</doi><tpages>9</tpages></addata></record> |
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| subjects | Adatoms Adsorption Catalysis Characterization and Evaluation of Materials Charge transfer Chemistry Chemistry and Materials Science Density functional theory Density of states Electronic structure Elongation Ethanol Industrial Chemistry/Chemical Engineering Molybdenum carbide Original Paper Pharmacy Physical Chemistry Surface chemistry Surface energy |
| title | Ethanol adsorption on Ni doped Mo2C(001): a theoretical study |
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