Adopting big data to accelerate discovery of 2D TMDCs materials via CVR method for the potential application in urban airborne Hg0 sensor
Airborne Hg0 has significant negative effect on cities and urban systems. The development of effect airborne Hg0 sensor is rather important for both urban atmospheric Hg0 detection and the evaluation of Hg0 capture materials. Previous research showed MoS2 as a typical TMDCs materials had excellent p...
| Main Authors: | , , , , , , , |
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| Format: | Article |
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Elsevier
2018
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| Online Access: | https://eprints.nottingham.ac.uk/55813/ |
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| author | Zhao, Haitao Hu, Ruizhou Xie, Xinxuan Wang, Zhaoyue Jiang, Peng Zheng, Chenghang Gao, Xiang Wu, Tao |
| author_facet | Zhao, Haitao Hu, Ruizhou Xie, Xinxuan Wang, Zhaoyue Jiang, Peng Zheng, Chenghang Gao, Xiang Wu, Tao |
| author_sort | Zhao, Haitao |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | Airborne Hg0 has significant negative effect on cities and urban systems. The development of effect airborne Hg0 sensor is rather important for both urban atmospheric Hg0 detection and the evaluation of Hg0 capture materials. Previous research showed MoS2 as a typical TMDCs materials had excellent performance to capture Hg0. In this study, the other 2D TMDCs materials via CVR method in big data was initially studied for the potential urban airborne Hg0 sensor application. The combinations of Pymatgen initial screening, Factsage thermochemical screening and Aflow structural screening were developed for accelerating discovery of the 2D TMDCs in big data. The results from Pymatgen showed that except elements Cd, Sc, Y, Zn, and the other elements have the potential to form TMDC. Furthermore, elements such as Co, Ni, Mo, Ru, W and Ir have the ability forming pure TMDC and Ti, Mn, Zr and Pd can only form partial TMDC. However, other elements such as Sc, V, Cr, Fe, Cu, Zn, Y, Rh and Cd have no possibility to form TMDC. Finally, TiS2, NiS2, ZrS2, MoS2, PdS2 and WS2 were found with 2D structure, which are possible to be prepared by the S-CVR method as the airborne Hg0 sensor materials. |
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| format | Article |
| id | nottingham-55813 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T20:32:12Z |
| publishDate | 2018 |
| publisher | Elsevier |
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| spelling | nottingham-558132019-01-04T09:43:39Z https://eprints.nottingham.ac.uk/55813/ Adopting big data to accelerate discovery of 2D TMDCs materials via CVR method for the potential application in urban airborne Hg0 sensor Zhao, Haitao Hu, Ruizhou Xie, Xinxuan Wang, Zhaoyue Jiang, Peng Zheng, Chenghang Gao, Xiang Wu, Tao Airborne Hg0 has significant negative effect on cities and urban systems. The development of effect airborne Hg0 sensor is rather important for both urban atmospheric Hg0 detection and the evaluation of Hg0 capture materials. Previous research showed MoS2 as a typical TMDCs materials had excellent performance to capture Hg0. In this study, the other 2D TMDCs materials via CVR method in big data was initially studied for the potential urban airborne Hg0 sensor application. The combinations of Pymatgen initial screening, Factsage thermochemical screening and Aflow structural screening were developed for accelerating discovery of the 2D TMDCs in big data. The results from Pymatgen showed that except elements Cd, Sc, Y, Zn, and the other elements have the potential to form TMDC. Furthermore, elements such as Co, Ni, Mo, Ru, W and Ir have the ability forming pure TMDC and Ti, Mn, Zr and Pd can only form partial TMDC. However, other elements such as Sc, V, Cr, Fe, Cu, Zn, Y, Rh and Cd have no possibility to form TMDC. Finally, TiS2, NiS2, ZrS2, MoS2, PdS2 and WS2 were found with 2D structure, which are possible to be prepared by the S-CVR method as the airborne Hg0 sensor materials. Elsevier 2018-10-31 Article PeerReviewed application/pdf en cc_by_nc_nd https://eprints.nottingham.ac.uk/55813/1/untitled.pdf Zhao, Haitao, Hu, Ruizhou, Xie, Xinxuan, Wang, Zhaoyue, Jiang, Peng, Zheng, Chenghang, Gao, Xiang and Wu, Tao (2018) Adopting big data to accelerate discovery of 2D TMDCs materials via CVR method for the potential application in urban airborne Hg0 sensor. Energy Procedia, 152 . pp. 847-852. ISSN 1876-6102 2D TMDCs Materials; Hg0 Sensor; urban atmospheric Hg0 detection; Big Data Screening http://dx.doi.org/10.1016/j.egypro.2018.09.189 doi:10.1016/j.egypro.2018.09.189 doi:10.1016/j.egypro.2018.09.189 |
| spellingShingle | 2D TMDCs Materials; Hg0 Sensor; urban atmospheric Hg0 detection; Big Data Screening Zhao, Haitao Hu, Ruizhou Xie, Xinxuan Wang, Zhaoyue Jiang, Peng Zheng, Chenghang Gao, Xiang Wu, Tao Adopting big data to accelerate discovery of 2D TMDCs materials via CVR method for the potential application in urban airborne Hg0 sensor |
| title | Adopting big data to accelerate discovery of 2D TMDCs materials via CVR method for the potential application in urban airborne Hg0 sensor |
| title_full | Adopting big data to accelerate discovery of 2D TMDCs materials via CVR method for the potential application in urban airborne Hg0 sensor |
| title_fullStr | Adopting big data to accelerate discovery of 2D TMDCs materials via CVR method for the potential application in urban airborne Hg0 sensor |
| title_full_unstemmed | Adopting big data to accelerate discovery of 2D TMDCs materials via CVR method for the potential application in urban airborne Hg0 sensor |
| title_short | Adopting big data to accelerate discovery of 2D TMDCs materials via CVR method for the potential application in urban airborne Hg0 sensor |
| title_sort | adopting big data to accelerate discovery of 2d tmdcs materials via cvr method for the potential application in urban airborne hg0 sensor |
| topic | 2D TMDCs Materials; Hg0 Sensor; urban atmospheric Hg0 detection; Big Data Screening |
| url | https://eprints.nottingham.ac.uk/55813/ https://eprints.nottingham.ac.uk/55813/ https://eprints.nottingham.ac.uk/55813/ |