Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene
Abstract Based on first-principles calculation, the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) on various metal-decorated phosphorenes is researched systematically. Eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) which can avoid the formation of clusters on the phosphorene ar...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2021-09-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-97626-4 |
| _version_ | 1818434172157427712 |
|---|---|
| author | Yonghu Wang Shuangying Lei Ran Gao Xiaolong Sun Jie Chen |
| author_facet | Yonghu Wang Shuangying Lei Ran Gao Xiaolong Sun Jie Chen |
| author_sort | Yonghu Wang |
| collection | DOAJ |
| description | Abstract Based on first-principles calculation, the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) on various metal-decorated phosphorenes is researched systematically. Eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) which can avoid the formation of clusters on the phosphorene are considered. Noticeably, all metal decorations can enhance the adsorption strength of phosphorene to sulfur-based gas molecules except for H2S on Tl-decorated phosphorene. Meanwhile, the adsorption energy (E ads) shows the trend of E ads(H2S) < E ads(SO2) < E ads(SO3) for the same metal decoration case. In addition, some metal-decorated phosphorene systems exhibit intriguing magnetic and electrical variation after sulfur-based gas molecule adsorptions, indicating that these systems are promising to be candidates for the detection and removal of sulfur-based gas molecules. |
| first_indexed | 2024-12-14T16:32:46Z |
| format | Article |
| id | doaj.art-b3db5a2227024b34b2b99583a6d92fd5 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-14T16:32:46Z |
| publishDate | 2021-09-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-b3db5a2227024b34b2b99583a6d92fd52022-12-21T22:54:33ZengNature PortfolioScientific Reports2045-23222021-09-0111111310.1038/s41598-021-97626-4Effect of metal decoration on sulfur-based gas molecules adsorption on phosphoreneYonghu Wang0Shuangying Lei1Ran Gao2Xiaolong Sun3Jie Chen4Key Laboratory of Microelectromechanical Systems of the Ministry of Education, Southeast UniversityKey Laboratory of Microelectromechanical Systems of the Ministry of Education, Southeast UniversityKey Laboratory of Microelectromechanical Systems of the Ministry of Education, Southeast UniversityKey Laboratory of Microelectromechanical Systems of the Ministry of Education, Southeast UniversityKey Laboratory of Microelectromechanical Systems of the Ministry of Education, Southeast UniversityAbstract Based on first-principles calculation, the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) on various metal-decorated phosphorenes is researched systematically. Eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) which can avoid the formation of clusters on the phosphorene are considered. Noticeably, all metal decorations can enhance the adsorption strength of phosphorene to sulfur-based gas molecules except for H2S on Tl-decorated phosphorene. Meanwhile, the adsorption energy (E ads) shows the trend of E ads(H2S) < E ads(SO2) < E ads(SO3) for the same metal decoration case. In addition, some metal-decorated phosphorene systems exhibit intriguing magnetic and electrical variation after sulfur-based gas molecule adsorptions, indicating that these systems are promising to be candidates for the detection and removal of sulfur-based gas molecules.https://doi.org/10.1038/s41598-021-97626-4 |
| spellingShingle | Yonghu Wang Shuangying Lei Ran Gao Xiaolong Sun Jie Chen Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene Scientific Reports |
| title | Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene |
| title_full | Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene |
| title_fullStr | Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene |
| title_full_unstemmed | Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene |
| title_short | Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene |
| title_sort | effect of metal decoration on sulfur based gas molecules adsorption on phosphorene |
| url | https://doi.org/10.1038/s41598-021-97626-4 |
| work_keys_str_mv | AT yonghuwang effectofmetaldecorationonsulfurbasedgasmoleculesadsorptiononphosphorene AT shuangyinglei effectofmetaldecorationonsulfurbasedgasmoleculesadsorptiononphosphorene AT rangao effectofmetaldecorationonsulfurbasedgasmoleculesadsorptiononphosphorene AT xiaolongsun effectofmetaldecorationonsulfurbasedgasmoleculesadsorptiononphosphorene AT jiechen effectofmetaldecorationonsulfurbasedgasmoleculesadsorptiononphosphorene |