Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury
In this research, ab initio calculations and experimental approach were adopted to reveal the mechanism of Hg0 adsorption on MoS2 nanosheets that contain various types of defects. The ab initio calculation showed that, among different structural defects, S vacancies (Vs) in the MoS2 nanosheets exhib...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
2018
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| Online Access: | https://eprints.nottingham.ac.uk/59004/ |
| _version_ | 1848799577265668096 |
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| author | Zhao, Haitao Mu, Xueliang Zheng, Chenghang Liu, Shaojun Zhu, Yanqiu Gao, Xiang Wu, Tao |
| author_facet | Zhao, Haitao Mu, Xueliang Zheng, Chenghang Liu, Shaojun Zhu, Yanqiu Gao, Xiang Wu, Tao |
| author_sort | Zhao, Haitao |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | In this research, ab initio calculations and experimental approach were adopted to reveal the mechanism of Hg0 adsorption on MoS2 nanosheets that contain various types of defects. The ab initio calculation showed that, among different structural defects, S vacancies (Vs) in the MoS2 nanosheets exhibited outstanding potential to strongly adsorb Hg0. The MoS2 material was then prepared in a controlled manner under conditions, such as temperature, concentration of precursors, etc., that were determined by adopting the new method developed in this study. Characterisation confirmed that the MoS2 material is of graphene-like layered structure with abundant structural defects. The integrated dynamic and steady state (IDSS) testing demonstrated that the Vs-rich nanosheets showed excellent Hg0 adsorption capability. In addition, ab initial calculation on charge density difference, PDOS, and adsorption pathways revealed that the adsorption of Hg0 on the Vs-rich MoS2 surface is non-activated chemisorption. |
| first_indexed | 2025-11-14T20:37:52Z |
| format | Article |
| id | nottingham-59004 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T20:37:52Z |
| publishDate | 2018 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-590042019-09-18T01:09:55Z https://eprints.nottingham.ac.uk/59004/ Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury Zhao, Haitao Mu, Xueliang Zheng, Chenghang Liu, Shaojun Zhu, Yanqiu Gao, Xiang Wu, Tao In this research, ab initio calculations and experimental approach were adopted to reveal the mechanism of Hg0 adsorption on MoS2 nanosheets that contain various types of defects. The ab initio calculation showed that, among different structural defects, S vacancies (Vs) in the MoS2 nanosheets exhibited outstanding potential to strongly adsorb Hg0. The MoS2 material was then prepared in a controlled manner under conditions, such as temperature, concentration of precursors, etc., that were determined by adopting the new method developed in this study. Characterisation confirmed that the MoS2 material is of graphene-like layered structure with abundant structural defects. The integrated dynamic and steady state (IDSS) testing demonstrated that the Vs-rich nanosheets showed excellent Hg0 adsorption capability. In addition, ab initial calculation on charge density difference, PDOS, and adsorption pathways revealed that the adsorption of Hg0 on the Vs-rich MoS2 surface is non-activated chemisorption. 2018-11-29 Article PeerReviewed application/pdf en cc_by https://eprints.nottingham.ac.uk/59004/1/combinepdf.pdf Zhao, Haitao, Mu, Xueliang, Zheng, Chenghang, Liu, Shaojun, Zhu, Yanqiu, Gao, Xiang and Wu, Tao (2018) Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury. Journal of Hazardous Materials, 366 . pp. 240-249. ISSN 03043894 MoS2 nanosheet; structural defect; Hg0 adsorption; ab initio calculation http://dx.doi.org/10.1016/j.jhazmat.2018.11.107 doi:10.1016/j.jhazmat.2018.11.107 doi:10.1016/j.jhazmat.2018.11.107 |
| spellingShingle | MoS2 nanosheet; structural defect; Hg0 adsorption; ab initio calculation Zhao, Haitao Mu, Xueliang Zheng, Chenghang Liu, Shaojun Zhu, Yanqiu Gao, Xiang Wu, Tao Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury |
| title | Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury |
| title_full | Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury |
| title_fullStr | Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury |
| title_full_unstemmed | Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury |
| title_short | Structural defects in 2D MoS2 nanosheets and their roles in the adsorption of airborne elemental mercury |
| title_sort | structural defects in 2d mos2 nanosheets and their roles in the adsorption of airborne elemental mercury |
| topic | MoS2 nanosheet; structural defect; Hg0 adsorption; ab initio calculation |
| url | https://eprints.nottingham.ac.uk/59004/ https://eprints.nottingham.ac.uk/59004/ https://eprints.nottingham.ac.uk/59004/ |