Enhancing gas sensing properties of novel palladium-decorated zinc oxide surface: a first-principles study
Doping and surface engineering of zinc oxide (ZnO) nanostructures are the practical approach in promoting the gas sensing capabilities. However, the mechanism and the factors that affect such improvement are not well understood. We performed the first-principles based on density functional theory (D...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2021-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/abeec9 |
| _version_ | 1797746676088176640 |
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| author | Monrudee Liangruksa Teeraphan Laomettachit Chawarat Siriwong |
| author_facet | Monrudee Liangruksa Teeraphan Laomettachit Chawarat Siriwong |
| author_sort | Monrudee Liangruksa |
| collection | DOAJ |
| description | Doping and surface engineering of zinc oxide (ZnO) nanostructures are the practical approach in promoting the gas sensing capabilities. However, the mechanism and the factors that affect such improvement are not well understood. We performed the first-principles based on density functional theory (DFT) calculations to investigate palladium (Pd) decoration on the gas sensing properties of ZnO (0001) surface. Various Pd loading contents on the ZnO surface have been simulated for the resulting sensing capabilities towards a series of gas molecules. The simulations indicate that the modified ZnO surfaces actively interact with the CO and NH _3 gas molecules with great adsorption energies ranging from −1.02 eV to −5.56 eV. Moreover, the most stable structure of the decorated ZnO surface by a three-Pd ring cluster has revealed the drastically enhanced selectivity towards NH _3 gas. Hence, surface decoration by Pd atoms could be an effective approach in promoting gas selectivity and sensitivity. |
| first_indexed | 2024-03-12T15:40:14Z |
| format | Article |
| id | doaj.art-7adc0cc29fcb46248677e0299c79b60a |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:40:14Z |
| publishDate | 2021-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-7adc0cc29fcb46248677e0299c79b60a2023-08-09T16:00:10ZengIOP PublishingMaterials Research Express2053-15912021-01-018404500410.1088/2053-1591/abeec9Enhancing gas sensing properties of novel palladium-decorated zinc oxide surface: a first-principles studyMonrudee Liangruksa0https://orcid.org/0000-0002-7579-9502Teeraphan Laomettachit1Chawarat Siriwong2National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA), Pathum Thani 12120, ThailandBioinformatics and Systems Biology Program, School of Bioresources and Technology, King Mongkut’s University of Technology Thonburi (KMUTT) , Bangkok 10150, Thailand; Theoretical and Computational Physics (TCP) Group, Center of Excellence in Theoretical and Computational Science Center (TaCS-CoE), KMUTT, Bangkok 10140, ThailandDepartment of Physics, Faculty of Science, Silpakorn University , Ratchamankha Nai Rd., Nakhon Pathom, 73000, ThailandDoping and surface engineering of zinc oxide (ZnO) nanostructures are the practical approach in promoting the gas sensing capabilities. However, the mechanism and the factors that affect such improvement are not well understood. We performed the first-principles based on density functional theory (DFT) calculations to investigate palladium (Pd) decoration on the gas sensing properties of ZnO (0001) surface. Various Pd loading contents on the ZnO surface have been simulated for the resulting sensing capabilities towards a series of gas molecules. The simulations indicate that the modified ZnO surfaces actively interact with the CO and NH _3 gas molecules with great adsorption energies ranging from −1.02 eV to −5.56 eV. Moreover, the most stable structure of the decorated ZnO surface by a three-Pd ring cluster has revealed the drastically enhanced selectivity towards NH _3 gas. Hence, surface decoration by Pd atoms could be an effective approach in promoting gas selectivity and sensitivity.https://doi.org/10.1088/2053-1591/abeec9gas sensitivityzinc oxidesurface modificationpalladiumfirst-principles calculations |
| spellingShingle | Monrudee Liangruksa Teeraphan Laomettachit Chawarat Siriwong Enhancing gas sensing properties of novel palladium-decorated zinc oxide surface: a first-principles study Materials Research Express gas sensitivity zinc oxide surface modification palladium first-principles calculations |
| title | Enhancing gas sensing properties of novel palladium-decorated zinc oxide surface: a first-principles study |
| title_full | Enhancing gas sensing properties of novel palladium-decorated zinc oxide surface: a first-principles study |
| title_fullStr | Enhancing gas sensing properties of novel palladium-decorated zinc oxide surface: a first-principles study |
| title_full_unstemmed | Enhancing gas sensing properties of novel palladium-decorated zinc oxide surface: a first-principles study |
| title_short | Enhancing gas sensing properties of novel palladium-decorated zinc oxide surface: a first-principles study |
| title_sort | enhancing gas sensing properties of novel palladium decorated zinc oxide surface a first principles study |
| topic | gas sensitivity zinc oxide surface modification palladium first-principles calculations |
| url | https://doi.org/10.1088/2053-1591/abeec9 |
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