Adsorption of NO2 and NH3 on single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer: A DFT study
The single-atom decoration has attracted significant research interest by virtue of its critical role in modulating the electronic structure of transition metal dichalcogenides, and has been widely used in the fields of single-atom catalysis. Herein, we investigated the structures, electronic proper...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-08-01
|
| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723004874 |
| _version_ | 1797754982917734400 |
|---|---|
| author | Jinjuan Zhang Xiaodong Zhu Kaixing Zhu Jinbo Shen Yan Xu Da Chen Peng Wang |
| author_facet | Jinjuan Zhang Xiaodong Zhu Kaixing Zhu Jinbo Shen Yan Xu Da Chen Peng Wang |
| author_sort | Jinjuan Zhang |
| collection | DOAJ |
| description | The single-atom decoration has attracted significant research interest by virtue of its critical role in modulating the electronic structure of transition metal dichalcogenides, and has been widely used in the fields of single-atom catalysis. Herein, we investigated the structures, electronic properties, and gas adsorption performance of single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer for adsorption of typical toxic gases, NO2 and NH3, using spin-polarized density functional theory calculations. The results indicate that the decorated metal atoms substantially improved the activity and electronic properties of the MoS2 monolayer, and further enhanced the adsorption and sensing performance for NO2 and NH3. The Pd-MoS2 monolayer is found to be a promising highly efficient gas sensing material for both gases in the temperature range of 400–500 K. On the other hand, the Co-MoS2 and Pt-MoS2 monolayers are not suitable for gas sensing applications, however, they can be considered as gas capture materials. These findings privide valuable references for the design and development of single-atom decorated MoS2 monolayer as high-performing gas sensing or scavenging materials for environmental monitoring and other related applications. |
| first_indexed | 2024-03-12T17:41:20Z |
| format | Article |
| id | doaj.art-1514603f21834ad696609da2327643e5 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-12T17:41:20Z |
| publishDate | 2023-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-1514603f21834ad696609da2327643e52023-08-04T05:47:18ZengElsevierResults in Physics2211-37972023-08-0151106694Adsorption of NO2 and NH3 on single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer: A DFT studyJinjuan Zhang0Xiaodong Zhu1Kaixing Zhu2Jinbo Shen3Yan Xu4Da Chen5Peng Wang6College of Electronic and Information Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaCollege of Electronic and Information Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaCollege of Mechanical Engineering, College of Mathematics and Physics, Qingdao University of Science and Technology, Qingdao 266061, ChinaDepartment of Physics, Zhejiang University, Hangzhou 310027, ChinaCollege of Electronic and Information Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaCollege of Electronic and Information Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaCollege of Electronic and Information Engineering, Shandong University of Science and Technology, Qingdao 266590, China; Corresponding author.The single-atom decoration has attracted significant research interest by virtue of its critical role in modulating the electronic structure of transition metal dichalcogenides, and has been widely used in the fields of single-atom catalysis. Herein, we investigated the structures, electronic properties, and gas adsorption performance of single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer for adsorption of typical toxic gases, NO2 and NH3, using spin-polarized density functional theory calculations. The results indicate that the decorated metal atoms substantially improved the activity and electronic properties of the MoS2 monolayer, and further enhanced the adsorption and sensing performance for NO2 and NH3. The Pd-MoS2 monolayer is found to be a promising highly efficient gas sensing material for both gases in the temperature range of 400–500 K. On the other hand, the Co-MoS2 and Pt-MoS2 monolayers are not suitable for gas sensing applications, however, they can be considered as gas capture materials. These findings privide valuable references for the design and development of single-atom decorated MoS2 monolayer as high-performing gas sensing or scavenging materials for environmental monitoring and other related applications.http://www.sciencedirect.com/science/article/pii/S2211379723004874MoS2 monolayerGas adsorptionFirst-principles calculationsSingle-atom decoration |
| spellingShingle | Jinjuan Zhang Xiaodong Zhu Kaixing Zhu Jinbo Shen Yan Xu Da Chen Peng Wang Adsorption of NO2 and NH3 on single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer: A DFT study Results in Physics MoS2 monolayer Gas adsorption First-principles calculations Single-atom decoration |
| title | Adsorption of NO2 and NH3 on single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer: A DFT study |
| title_full | Adsorption of NO2 and NH3 on single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer: A DFT study |
| title_fullStr | Adsorption of NO2 and NH3 on single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer: A DFT study |
| title_full_unstemmed | Adsorption of NO2 and NH3 on single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer: A DFT study |
| title_short | Adsorption of NO2 and NH3 on single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer: A DFT study |
| title_sort | adsorption of no2 and nh3 on single atom co pd pt decorated 2h mos2 monolayer a dft study |
| topic | MoS2 monolayer Gas adsorption First-principles calculations Single-atom decoration |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723004874 |
| work_keys_str_mv | AT jinjuanzhang adsorptionofno2andnh3onsingleatomcopdptdecorated2hmos2monolayeradftstudy AT xiaodongzhu adsorptionofno2andnh3onsingleatomcopdptdecorated2hmos2monolayeradftstudy AT kaixingzhu adsorptionofno2andnh3onsingleatomcopdptdecorated2hmos2monolayeradftstudy AT jinboshen adsorptionofno2andnh3onsingleatomcopdptdecorated2hmos2monolayeradftstudy AT yanxu adsorptionofno2andnh3onsingleatomcopdptdecorated2hmos2monolayeradftstudy AT dachen adsorptionofno2andnh3onsingleatomcopdptdecorated2hmos2monolayeradftstudy AT pengwang adsorptionofno2andnh3onsingleatomcopdptdecorated2hmos2monolayeradftstudy |