Theoretical screening into Ag-Embedded HfS2 monolayers as gas sensor for detecting SF6 decomposition gases
The adsorption properties of Ag embedded HfS2 (Ag-HfS2) monolayers to SF6 decomposition gases (SO2, H2S, HF, SOF2 and SO2F2) were investigated based on density functional theory (DFT). The embedded Ag atoms are stably bound to the sulfur vacancies of the monolayer HfS2, and still maintain the semico...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-05-01
|
| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785422003933 |
| _version_ | 1811280074346856448 |
|---|---|
| author | Wenjun Hou Yupeng Liu Wen Zeng Qu Zhou |
| author_facet | Wenjun Hou Yupeng Liu Wen Zeng Qu Zhou |
| author_sort | Wenjun Hou |
| collection | DOAJ |
| description | The adsorption properties of Ag embedded HfS2 (Ag-HfS2) monolayers to SF6 decomposition gases (SO2, H2S, HF, SOF2 and SO2F2) were investigated based on density functional theory (DFT). The embedded Ag atoms are stably bound to the sulfur vacancies of the monolayer HfS2, and still maintain the semiconducting properties by analyzing the deformation charge density (DCD), the band structure and the density of states (DOS). The adsorption geometry, charge transfer and DOS of these five gas molecules on Ag-HfS2 monolayer are discussed in detail. The adsorption studies on the gases show that the Ag-HfS2 monolayer has excellent sensitivity for H2S and SO2F2 gases, with adsorption energies of 1.088 and 2.998 eV, respectively. And estimated the gas desorption time in Ag-HfS2 monolayer to screen its application in gas sensitive materials and gas sensors. The results of this study may open up new ideas for researchers to explore highly active HFS2-based two-dimensional nanomaterials. |
| first_indexed | 2024-04-13T01:07:58Z |
| format | Article |
| id | doaj.art-ad47c07990dd4db085b4856a97b6cb71 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-04-13T01:07:58Z |
| publishDate | 2022-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-ad47c07990dd4db085b4856a97b6cb712022-12-22T03:09:17ZengElsevierJournal of Materials Research and Technology2238-78542022-05-011819912000Theoretical screening into Ag-Embedded HfS2 monolayers as gas sensor for detecting SF6 decomposition gasesWenjun Hou0Yupeng Liu1Wen Zeng2Qu Zhou3College of Engineering and Technology, Southwest University, Chongqing, 400715, ChinaCollege of Engineering and Technology, Southwest University, Chongqing, 400715, ChinaCollege of Materials Science and Engineering, Chongqing University, Chongqing, 400044, China; Corresponding author.College of Engineering and Technology, Southwest University, Chongqing, 400715, China; Corresponding author.The adsorption properties of Ag embedded HfS2 (Ag-HfS2) monolayers to SF6 decomposition gases (SO2, H2S, HF, SOF2 and SO2F2) were investigated based on density functional theory (DFT). The embedded Ag atoms are stably bound to the sulfur vacancies of the monolayer HfS2, and still maintain the semiconducting properties by analyzing the deformation charge density (DCD), the band structure and the density of states (DOS). The adsorption geometry, charge transfer and DOS of these five gas molecules on Ag-HfS2 monolayer are discussed in detail. The adsorption studies on the gases show that the Ag-HfS2 monolayer has excellent sensitivity for H2S and SO2F2 gases, with adsorption energies of 1.088 and 2.998 eV, respectively. And estimated the gas desorption time in Ag-HfS2 monolayer to screen its application in gas sensitive materials and gas sensors. The results of this study may open up new ideas for researchers to explore highly active HFS2-based two-dimensional nanomaterials.http://www.sciencedirect.com/science/article/pii/S2238785422003933Ag-HfS2 monolayerDensity functional theoryGas moleculesAdsorption |
| spellingShingle | Wenjun Hou Yupeng Liu Wen Zeng Qu Zhou Theoretical screening into Ag-Embedded HfS2 monolayers as gas sensor for detecting SF6 decomposition gases Journal of Materials Research and Technology Ag-HfS2 monolayer Density functional theory Gas molecules Adsorption |
| title | Theoretical screening into Ag-Embedded HfS2 monolayers as gas sensor for detecting SF6 decomposition gases |
| title_full | Theoretical screening into Ag-Embedded HfS2 monolayers as gas sensor for detecting SF6 decomposition gases |
| title_fullStr | Theoretical screening into Ag-Embedded HfS2 monolayers as gas sensor for detecting SF6 decomposition gases |
| title_full_unstemmed | Theoretical screening into Ag-Embedded HfS2 monolayers as gas sensor for detecting SF6 decomposition gases |
| title_short | Theoretical screening into Ag-Embedded HfS2 monolayers as gas sensor for detecting SF6 decomposition gases |
| title_sort | theoretical screening into ag embedded hfs2 monolayers as gas sensor for detecting sf6 decomposition gases |
| topic | Ag-HfS2 monolayer Density functional theory Gas molecules Adsorption |
| url | http://www.sciencedirect.com/science/article/pii/S2238785422003933 |
| work_keys_str_mv | AT wenjunhou theoreticalscreeningintoagembeddedhfs2monolayersasgassensorfordetectingsf6decompositiongases AT yupengliu theoreticalscreeningintoagembeddedhfs2monolayersasgassensorfordetectingsf6decompositiongases AT wenzeng theoreticalscreeningintoagembeddedhfs2monolayersasgassensorfordetectingsf6decompositiongases AT quzhou theoreticalscreeningintoagembeddedhfs2monolayersasgassensorfordetectingsf6decompositiongases |