A first principle study on sensing properties of quasi-planer born (B36 borophene) towards COS, SO2, H2S and CS2 gases
Density functional theory; Density of gases; Dipole moment; Electric dipole moments; Conductivity; CS2 gas; Density-functional-theory; Electric-dipole moment; Electronic conductivity; Electronic sensors; First-principle study; Interaction; Sensing property; Short recovery time; Desorption
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Elsevier B.V.
2023
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| author | Kadhim M.M. Taban T.Z. Shadhar M.H. Jasem H. Hachim S.K. Rheima A.M. Masileno A. |
| author2 | 57223000961 |
| author_facet | 57223000961 Kadhim M.M. Taban T.Z. Shadhar M.H. Jasem H. Hachim S.K. Rheima A.M. Masileno A. |
| author_sort | Kadhim M.M. |
| building | UNITEN Library |
| collection | Institutional Repository |
| content_provider | Universiti Tenaga Nasional |
| content_source | UNITEN Institutional Repository |
| continent | Asia |
| country | Malaysia |
| description | Density functional theory; Density of gases; Dipole moment; Electric dipole moments; Conductivity; CS2 gas; Density-functional-theory; Electric-dipole moment; Electronic conductivity; Electronic sensors; First-principle study; Interaction; Sensing property; Short recovery time; Desorption |
| format | Article |
| id | my.uniten.dspace-26772 |
| institution | Universiti Tenaga Nasional |
| publishDate | 2023 |
| publisher | Elsevier B.V. |
| record_format | dspace |
| spelling | my.uniten.dspace-267722023-05-29T17:36:37Z A first principle study on sensing properties of quasi-planer born (B36 borophene) towards COS, SO2, H2S and CS2 gases Kadhim M.M. Taban T.Z. Shadhar M.H. Jasem H. Hachim S.K. Rheima A.M. Masileno A. 57223000961 57795455100 57736725300 57224925917 57467604300 57699330300 57795595700 Density functional theory; Density of gases; Dipole moment; Electric dipole moments; Conductivity; CS2 gas; Density-functional-theory; Electric-dipole moment; Electronic conductivity; Electronic sensors; First-principle study; Interaction; Sensing property; Short recovery time; Desorption Density functional theory was used to investigate the possible use of the B36 borophene in the detection of H2S, CS2, COS, and SO2 gases. In general, the order of interaction stability for the studied gases is as follows: SO2 > CS2 >H2S > COS. There seems to be a relation between the energy of absorption and the electric dipole moment of the molecules. The B36 borophene is indeed a ?-type sensor that only detects SO2 and also an electronic sensor that detects SO2 and CS2. As a ?-type sensor, it can be extrapolated that the B36 borophene is able to identify SO2 in the presence of H2S, COS, and CS2. Furthermore, it may work selectively between SO2 and CS2 as an electronic sensor by changing different electronic conductivity values in the presence of the as-mentioned gases. It is an electronic or function-type sensor for the detection of COS and SO2. The B36 borophene has a short recovery time of around 0.7 s and 0.1 s for the desorption of CS2 and SO2 from the surface at ambient temperature. It has been determined that this borophene is able to function in a moist environment. � 2022 Elsevier B.V. Final 2023-05-29T09:36:37Z 2023-05-29T09:36:37Z 2022 Article 10.1016/j.physe.2022.115364 2-s2.0-85133918584 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85133918584&doi=10.1016%2fj.physe.2022.115364&partnerID=40&md5=8104328c324acdeb719bb44e034863af https://irepository.uniten.edu.my/handle/123456789/26772 143 115364 Elsevier B.V. Scopus |
| spellingShingle | Kadhim M.M. Taban T.Z. Shadhar M.H. Jasem H. Hachim S.K. Rheima A.M. Masileno A. A first principle study on sensing properties of quasi-planer born (B36 borophene) towards COS, SO2, H2S and CS2 gases |
| title | A first principle study on sensing properties of quasi-planer born (B36 borophene) towards COS, SO2, H2S and CS2 gases |
| title_full | A first principle study on sensing properties of quasi-planer born (B36 borophene) towards COS, SO2, H2S and CS2 gases |
| title_fullStr | A first principle study on sensing properties of quasi-planer born (B36 borophene) towards COS, SO2, H2S and CS2 gases |
| title_full_unstemmed | A first principle study on sensing properties of quasi-planer born (B36 borophene) towards COS, SO2, H2S and CS2 gases |
| title_short | A first principle study on sensing properties of quasi-planer born (B36 borophene) towards COS, SO2, H2S and CS2 gases |
| title_sort | first principle study on sensing properties of quasi-planer born (b36 borophene) towards cos, so2, h2s and cs2 gases |
| url_provider | http://dspace.uniten.edu.my/ |