Adsorption of cyclic and non-cyclic thiol molecules on the pristine and Au-decorated MoTe2 nanosheets: a theoretical DFT study
The density functional theory calculations were conducted to explore the impacts of the incorporation of the Au metals on the adsorption capabilities of MoTe 2 toward thiol based S containing molecules. The most favorable positioning of Au atom is on the hollow site of MoTe 2 above three Te atoms, w...
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| Veröffentlicht in: | Adsorption : journal of the International Adsorption Society 2025, Vol.31 (1) |
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| creator | Altalbawy, Farag M. A. Ganesan, Subbulakshmi Chahar, Mamata Hamid, Junainah Abd Singh, Manmeet Ibrahim, Safaa Mohammed Mahdi, Mohammed H. Aal-hussein, Rouaida Kadhim Jasim, Ihsan Khudhair Alalaq, Iman Samir Al-Farouni, Mohammed |
| description | The density functional theory calculations were conducted to explore the impacts of the incorporation of the Au metals on the adsorption capabilities of MoTe
2
toward thiol based S containing molecules. The most favorable positioning of Au atom is on the hollow site of MoTe
2
above three Te atoms, which gives rise to the coordination between Au and Se atoms. Most of the adsorption events focus on the substantial interaction between the S atom of considered organic molecules and the surface Au atom, which are fully described and interpreted based on the charge density and density of states plots. Thus, the favorite adsorption model for all the organic molecules is the adsorption based on strong Au-S mutual interactions. The primary aim in this work is to develop a theoretical basis to expose the potential talents of Au-MoTe
2
based nanosheets for use in smart sensors of thiol based organic molecules. |
| doi_str_mv | 10.1007/s10450-024-00555-7 |
| format | Article |
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2
toward thiol based S containing molecules. The most favorable positioning of Au atom is on the hollow site of MoTe
2
above three Te atoms, which gives rise to the coordination between Au and Se atoms. Most of the adsorption events focus on the substantial interaction between the S atom of considered organic molecules and the surface Au atom, which are fully described and interpreted based on the charge density and density of states plots. Thus, the favorite adsorption model for all the organic molecules is the adsorption based on strong Au-S mutual interactions. The primary aim in this work is to develop a theoretical basis to expose the potential talents of Au-MoTe
2
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2
toward thiol based S containing molecules. The most favorable positioning of Au atom is on the hollow site of MoTe
2
above three Te atoms, which gives rise to the coordination between Au and Se atoms. Most of the adsorption events focus on the substantial interaction between the S atom of considered organic molecules and the surface Au atom, which are fully described and interpreted based on the charge density and density of states plots. Thus, the favorite adsorption model for all the organic molecules is the adsorption based on strong Au-S mutual interactions. The primary aim in this work is to develop a theoretical basis to expose the potential talents of Au-MoTe
2
based nanosheets for use in smart sensors of thiol based organic molecules.</description><subject>Adsorption</subject><subject>Charge density</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Density functional theory</subject><subject>Engineering Thermodynamics</subject><subject>Gold</subject><subject>Heat and Mass Transfer</subject><subject>Industrial Chemistry/Chemical Engineering</subject><subject>Molybdenum compounds</subject><subject>Nanosheets</subject><subject>Organic chemistry</subject><subject>Smart sensors</subject><subject>Surfaces and Interfaces</subject><subject>Tellurides</subject><subject>Thin Films</subject><issn>0929-5607</issn><issn>1572-8757</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2025</creationdate><recordtype>article</recordtype><sourceid/><recordid>eNpFkD1PwzAQhi0EEqXwB5gsMRvOdhwnbFWhgFTEEubIcS40VbBD7Axd-O2kHxLT6ZWeu9P7EHLL4Z4D6IfAIVHAQCQMQCnF9BmZcaUFy7TS52QGuciZSkFfkqsQtgCQp1rOyO-iDn7oY-sd9Q21O9u1lhpXU-cdO8W4aX1Hv32Hduww0ImNG6T90IbYOjzgi5HVaP1gItb03RcoqDPOhw1iDI_U7Df8gLG1pqNPq4KGONa7a3LRmC7gzWnOyefquVi-svXHy9tysWb9VCKyJjeGN0KJrGlyy7kWVWU4GgCbZZUw0nBdpWmVNoCVrBOVgDDaAqb1lDIj5-TueLcf_M-IIZZbPw5uellKLhPFE5WpiZJHKkzV3BcO_xSHci-6PIouJ9HlQXSp5R8hKXJm</recordid><startdate>2025</startdate><enddate>2025</enddate><creator>Altalbawy, Farag M. A.</creator><creator>Ganesan, Subbulakshmi</creator><creator>Chahar, Mamata</creator><creator>Hamid, Junainah Abd</creator><creator>Singh, Manmeet</creator><creator>Ibrahim, Safaa Mohammed</creator><creator>Mahdi, Mohammed H.</creator><creator>Aal-hussein, Rouaida Kadhim</creator><creator>Jasim, Ihsan Khudhair</creator><creator>Alalaq, Iman Samir</creator><creator>Al-Farouni, Mohammed</creator><general>Springer US</general><general>Springer Nature B.V</general><scope/></search><sort><creationdate>2025</creationdate><title>Adsorption of cyclic and non-cyclic thiol molecules on the pristine and Au-decorated MoTe2 nanosheets: a theoretical DFT study</title><author>Altalbawy, Farag M. A. ; Ganesan, Subbulakshmi ; Chahar, Mamata ; Hamid, Junainah Abd ; Singh, Manmeet ; Ibrahim, Safaa Mohammed ; Mahdi, Mohammed H. ; Aal-hussein, Rouaida Kadhim ; Jasim, Ihsan Khudhair ; Alalaq, Iman Samir ; Al-Farouni, Mohammed</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p157t-f9aa1f2528ff9c1172bba1ea00c88b2a3a17b66b6f0eb3d45402a7c0e6d3d48a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2025</creationdate><topic>Adsorption</topic><topic>Charge density</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Density functional theory</topic><topic>Engineering Thermodynamics</topic><topic>Gold</topic><topic>Heat and Mass Transfer</topic><topic>Industrial Chemistry/Chemical Engineering</topic><topic>Molybdenum compounds</topic><topic>Nanosheets</topic><topic>Organic chemistry</topic><topic>Smart sensors</topic><topic>Surfaces and Interfaces</topic><topic>Tellurides</topic><topic>Thin Films</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Altalbawy, Farag M. A.</creatorcontrib><creatorcontrib>Ganesan, Subbulakshmi</creatorcontrib><creatorcontrib>Chahar, Mamata</creatorcontrib><creatorcontrib>Hamid, Junainah Abd</creatorcontrib><creatorcontrib>Singh, Manmeet</creatorcontrib><creatorcontrib>Ibrahim, Safaa Mohammed</creatorcontrib><creatorcontrib>Mahdi, Mohammed H.</creatorcontrib><creatorcontrib>Aal-hussein, Rouaida Kadhim</creatorcontrib><creatorcontrib>Jasim, Ihsan Khudhair</creatorcontrib><creatorcontrib>Alalaq, Iman Samir</creatorcontrib><creatorcontrib>Al-Farouni, Mohammed</creatorcontrib><jtitle>Adsorption : journal of the International Adsorption Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Altalbawy, Farag M. A.</au><au>Ganesan, Subbulakshmi</au><au>Chahar, Mamata</au><au>Hamid, Junainah Abd</au><au>Singh, Manmeet</au><au>Ibrahim, Safaa Mohammed</au><au>Mahdi, Mohammed H.</au><au>Aal-hussein, Rouaida Kadhim</au><au>Jasim, Ihsan Khudhair</au><au>Alalaq, Iman Samir</au><au>Al-Farouni, Mohammed</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Adsorption of cyclic and non-cyclic thiol molecules on the pristine and Au-decorated MoTe2 nanosheets: a theoretical DFT study</atitle><jtitle>Adsorption : journal of the International Adsorption Society</jtitle><stitle>Adsorption</stitle><date>2025</date><risdate>2025</risdate><volume>31</volume><issue>1</issue><issn>0929-5607</issn><eissn>1572-8757</eissn><abstract>The density functional theory calculations were conducted to explore the impacts of the incorporation of the Au metals on the adsorption capabilities of MoTe
2
toward thiol based S containing molecules. The most favorable positioning of Au atom is on the hollow site of MoTe
2
above three Te atoms, which gives rise to the coordination between Au and Se atoms. Most of the adsorption events focus on the substantial interaction between the S atom of considered organic molecules and the surface Au atom, which are fully described and interpreted based on the charge density and density of states plots. Thus, the favorite adsorption model for all the organic molecules is the adsorption based on strong Au-S mutual interactions. The primary aim in this work is to develop a theoretical basis to expose the potential talents of Au-MoTe
2
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| subjects | Adsorption Charge density Chemistry Chemistry and Materials Science Density functional theory Engineering Thermodynamics Gold Heat and Mass Transfer Industrial Chemistry/Chemical Engineering Molybdenum compounds Nanosheets Organic chemistry Smart sensors Surfaces and Interfaces Tellurides Thin Films |
| title | Adsorption of cyclic and non-cyclic thiol molecules on the pristine and Au-decorated MoTe2 nanosheets: a theoretical DFT study |
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