N-nitrosodimethylamine interaction studies on gamma phosphorene sheets emitted from rubber fumes – A first-principles study
In the proposed research work, the density functional theory (DFT) technique is utilized to explore the interaction behavior of N-nitrosodimethylamine (N-DMA) on γ-phosphorene material. The geometrical stability of γ-phosphorene was studied with regard to cohesive energy, and dynamical stability is...
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| Veröffentlicht in: | Physica. B, Condensed matter Condensed matter, 2020-01, Vol.577, p.411808, Article 411808 |
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| container_title | Physica. B, Condensed matter |
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| creator | Nagarajan, V. Chandiramouli, R. |
| description | In the proposed research work, the density functional theory (DFT) technique is utilized to explore the interaction behavior of N-nitrosodimethylamine (N-DMA) on γ-phosphorene material. The geometrical stability of γ-phosphorene was studied with regard to cohesive energy, and dynamical stability is confirmed with phonon band spectrum. Besides, different preferential interaction sites of N-DMA onto γ-phosphorene were studied with the support of most important parameters namely, adsorption energy, Bader charge transfer, and average energy gap changes. The influence of humidity on sensing response of γ-phosphorene towards N-DMA is also studied. We also investigated the sensing response of N-DMA on α and β-phosphorene sheets. The electronic properties of γ-phosphorene are investigated with the influence of projected density of states and energy band structure. Further, the negative value of adsorption energy is recorded upon the interaction of N-DMA on γ-phosphorene, and it varies in the range of −0.135 to −0.597 eV. The findings of the present research work suggest that γ-phosphorene sheets can be used as an active material for the detection of N-DMA molecules even in humid atmosphere.
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| doi_str_mv | 10.1016/j.physb.2019.411808 |
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[Display omitted]</description><subject>Adsorption</subject><subject>Atmosphere</subject><subject>Band structure</subject><subject>Charge transfer</subject><subject>Chemicals</subject><subject>Cohesive energy</subject><subject>Density functional theory</subject><subject>Dynamic stability</subject><subject>Dynamical stability</subject><subject>Electronic properties</subject><subject>Energy gap</subject><subject>First principles</subject><subject>Fumes</subject><subject>Humidity</subject><subject>Molecules</subject><subject>N-Nitrosodimethylamine</subject><subject>Phosphorene</subject><subject>Rubber</subject><subject>Sheets</subject><subject>γ-phosphorene</subject><issn>0921-4526</issn><issn>1873-2135</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp9kM1KAzEUhYMoWKtP4CbgempuMs10Fi6K-AdFN7oOmcyNTen8mGSELgTfwTf0SUwd1waSGy7nnOR-hJwDmwEDebmZ9etdqGacQTnLARZscUAmsChExkHMD8mElRyyfM7lMTkJYcPSggIm5OMxa130Xehq12Bc77a6cS1S10b02kTXtTTEoXYYaLq-6qbRtF93IW2PSRjWiDFQbFyMWFPru4b6oarQUzs0yfX9-UWX1DofYtZ71xrXb1N7H7o7JUdWbwOe_dUpebm9eb6-z1ZPdw_Xy1VmhICY6UIaECXkUAkuoOC8RAN5IW0uC8jLhIDJOl8wK-eVnstKQzpYrcFqAGvFlFyMub3v3gYMUW26wbfpScWFLAXnKSepxKgyiUfwaFX6b6P9TgFTe85qo345qz1nNXJOrqvRhWmAd4deBeOwNVg7jyaqunP_-n8AhK-KIg</recordid><startdate>20200115</startdate><enddate>20200115</enddate><creator>Nagarajan, V.</creator><creator>Chandiramouli, R.</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20200115</creationdate><title>N-nitrosodimethylamine interaction studies on gamma phosphorene sheets emitted from rubber fumes – A first-principles study</title><author>Nagarajan, V. ; Chandiramouli, R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c331t-a76c139141b32317229ec1476f46714901606d480f65ba56ba156b0da1fa11ff3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Adsorption</topic><topic>Atmosphere</topic><topic>Band structure</topic><topic>Charge transfer</topic><topic>Chemicals</topic><topic>Cohesive energy</topic><topic>Density functional theory</topic><topic>Dynamic stability</topic><topic>Dynamical stability</topic><topic>Electronic properties</topic><topic>Energy gap</topic><topic>First principles</topic><topic>Fumes</topic><topic>Humidity</topic><topic>Molecules</topic><topic>N-Nitrosodimethylamine</topic><topic>Phosphorene</topic><topic>Rubber</topic><topic>Sheets</topic><topic>γ-phosphorene</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nagarajan, V.</creatorcontrib><creatorcontrib>Chandiramouli, R.</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physica. B, Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Nagarajan, V.</au><au>Chandiramouli, R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>N-nitrosodimethylamine interaction studies on gamma phosphorene sheets emitted from rubber fumes – A first-principles study</atitle><jtitle>Physica. B, Condensed matter</jtitle><date>2020-01-15</date><risdate>2020</risdate><volume>577</volume><spage>411808</spage><pages>411808-</pages><artnum>411808</artnum><issn>0921-4526</issn><eissn>1873-2135</eissn><abstract>In the proposed research work, the density functional theory (DFT) technique is utilized to explore the interaction behavior of N-nitrosodimethylamine (N-DMA) on γ-phosphorene material. The geometrical stability of γ-phosphorene was studied with regard to cohesive energy, and dynamical stability is confirmed with phonon band spectrum. Besides, different preferential interaction sites of N-DMA onto γ-phosphorene were studied with the support of most important parameters namely, adsorption energy, Bader charge transfer, and average energy gap changes. The influence of humidity on sensing response of γ-phosphorene towards N-DMA is also studied. We also investigated the sensing response of N-DMA on α and β-phosphorene sheets. The electronic properties of γ-phosphorene are investigated with the influence of projected density of states and energy band structure. Further, the negative value of adsorption energy is recorded upon the interaction of N-DMA on γ-phosphorene, and it varies in the range of −0.135 to −0.597 eV. The findings of the present research work suggest that γ-phosphorene sheets can be used as an active material for the detection of N-DMA molecules even in humid atmosphere.
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| subjects | Adsorption Atmosphere Band structure Charge transfer Chemicals Cohesive energy Density functional theory Dynamic stability Dynamical stability Electronic properties Energy gap First principles Fumes Humidity Molecules N-Nitrosodimethylamine Phosphorene Rubber Sheets γ-phosphorene |
| title | N-nitrosodimethylamine interaction studies on gamma phosphorene sheets emitted from rubber fumes – A first-principles study |
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