Study of adsorption behavior of HCN and H2S molecules over undoped and Al-doped zinc oxide monolayer: A DFT approach
Gas adsorption sensors are of immense importance for detecting and measuring of the presence of toxic gases to prevent health hazards, industrial accidents etc. This work investigates adsorption mechanisms of HCN and H2S on undoped and Al-doped ZnO (Al–ZnO) monolayers by examining the structural, el...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-01-01
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| Series: | Results in Surfaces and Interfaces |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845925000261 |
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| author | Dipak Oli Om Shree Rijal Ravi Kiran Neupane Pitamber Shrestha Shriram Sharma Leela Pradhan Joshi Rajendra Parajuli |
| author_facet | Dipak Oli Om Shree Rijal Ravi Kiran Neupane Pitamber Shrestha Shriram Sharma Leela Pradhan Joshi Rajendra Parajuli |
| author_sort | Dipak Oli |
| collection | DOAJ |
| description | Gas adsorption sensors are of immense importance for detecting and measuring of the presence of toxic gases to prevent health hazards, industrial accidents etc. This work investigates adsorption mechanisms of HCN and H2S on undoped and Al-doped ZnO (Al–ZnO) monolayers by examining the structural, electronic, and magnetic properties. We utilized spin-polarized Density Functional Theory with GGA-PBE, meta GGA-SCAN, and DFT + U functionals for all calculations. The adsorbed and unadsorbed ZnO monolayers exhibited non-magnetic behavior, whereas doped monolayers exhibited magnetic behavior in both adsorbed and unadsorbed states. The adsorption energies for HCN and H2S in undoped ZnO are −2.08 & −2.88 eV respectively, whereas the adsorption energies for HCN and H2S in Al–ZnO are −4.27 & −4.63 eV respectively. These results indicate that the sensitivity is enhanced with doping. Hence, Al–ZnO exhibits favorable characteristics in the adsorption of HCN and H2S gases, making it suitable for sensing toxic gases. |
| format | Article |
| id | doaj-art-77309f03cbc540c9ace7d52ae856a9d9 |
| institution | Kabale University |
| issn | 2666-8459 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Surfaces and Interfaces |
| spelling | doaj-art-77309f03cbc540c9ace7d52ae856a9d92025-02-09T05:01:35ZengElsevierResults in Surfaces and Interfaces2666-84592025-01-0118100439Study of adsorption behavior of HCN and H2S molecules over undoped and Al-doped zinc oxide monolayer: A DFT approachDipak Oli0Om Shree Rijal1Ravi Kiran Neupane2Pitamber Shrestha3Shriram Sharma4Leela Pradhan Joshi5Rajendra Parajuli6Corresponding author.; Amrit Campus, Institute of Science and Technology, Tribhuvan University, Kathmandu, NepalAmrit Campus, Institute of Science and Technology, Tribhuvan University, Kathmandu, NepalAmrit Campus, Institute of Science and Technology, Tribhuvan University, Kathmandu, NepalAmrit Campus, Institute of Science and Technology, Tribhuvan University, Kathmandu, NepalAmrit Campus, Institute of Science and Technology, Tribhuvan University, Kathmandu, NepalAmrit Campus, Institute of Science and Technology, Tribhuvan University, Kathmandu, NepalCorresponding author.; Amrit Campus, Institute of Science and Technology, Tribhuvan University, Kathmandu, NepalGas adsorption sensors are of immense importance for detecting and measuring of the presence of toxic gases to prevent health hazards, industrial accidents etc. This work investigates adsorption mechanisms of HCN and H2S on undoped and Al-doped ZnO (Al–ZnO) monolayers by examining the structural, electronic, and magnetic properties. We utilized spin-polarized Density Functional Theory with GGA-PBE, meta GGA-SCAN, and DFT + U functionals for all calculations. The adsorbed and unadsorbed ZnO monolayers exhibited non-magnetic behavior, whereas doped monolayers exhibited magnetic behavior in both adsorbed and unadsorbed states. The adsorption energies for HCN and H2S in undoped ZnO are −2.08 & −2.88 eV respectively, whereas the adsorption energies for HCN and H2S in Al–ZnO are −4.27 & −4.63 eV respectively. These results indicate that the sensitivity is enhanced with doping. Hence, Al–ZnO exhibits favorable characteristics in the adsorption of HCN and H2S gases, making it suitable for sensing toxic gases.http://www.sciencedirect.com/science/article/pii/S2666845925000261AdsorptionBand gapElectronic propertiesMagnetic properties2D materials |
| spellingShingle | Dipak Oli Om Shree Rijal Ravi Kiran Neupane Pitamber Shrestha Shriram Sharma Leela Pradhan Joshi Rajendra Parajuli Study of adsorption behavior of HCN and H2S molecules over undoped and Al-doped zinc oxide monolayer: A DFT approach Results in Surfaces and Interfaces Adsorption Band gap Electronic properties Magnetic properties 2D materials |
| title | Study of adsorption behavior of HCN and H2S molecules over undoped and Al-doped zinc oxide monolayer: A DFT approach |
| title_full | Study of adsorption behavior of HCN and H2S molecules over undoped and Al-doped zinc oxide monolayer: A DFT approach |
| title_fullStr | Study of adsorption behavior of HCN and H2S molecules over undoped and Al-doped zinc oxide monolayer: A DFT approach |
| title_full_unstemmed | Study of adsorption behavior of HCN and H2S molecules over undoped and Al-doped zinc oxide monolayer: A DFT approach |
| title_short | Study of adsorption behavior of HCN and H2S molecules over undoped and Al-doped zinc oxide monolayer: A DFT approach |
| title_sort | study of adsorption behavior of hcn and h2s molecules over undoped and al doped zinc oxide monolayer a dft approach |
| topic | Adsorption Band gap Electronic properties Magnetic properties 2D materials |
| url | http://www.sciencedirect.com/science/article/pii/S2666845925000261 |
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