Theoretical Study of Platinum Doped Anatase (101) Surface on Detecting Decomposition Production of Polyvinyl Chloride
The gas sensitivity of platinum doped TiO2 (101) to two kinds on polyvinyl chloride decomposition production, CO and HCl, were explored based on density functional theory. The binding energy, adsorption distance, charge transfer, and density of states distribution were simulated and discussed. The r...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Kaunas University of Technology
2023-08-01
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| Series: | Medžiagotyra |
| Subjects: | |
| Online Access: | https://matsc.ktu.lt/index.php/MatSc/article/view/32435 |
| _version_ | 1797737955454877696 |
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| author | Ling NIE Changli ZHOU Yi AO Zhengqin CAO Gang WEI Qiming LUO Ke WU Gang HU |
| author_facet | Ling NIE Changli ZHOU Yi AO Zhengqin CAO Gang WEI Qiming LUO Ke WU Gang HU |
| author_sort | Ling NIE |
| collection | DOAJ |
| description | The gas sensitivity of platinum doped TiO2 (101) to two kinds on polyvinyl chloride decomposition production, CO and HCl, were explored based on density functional theory. The binding energy, adsorption distance, charge transfer, and density of states distribution were simulated and discussed. The results suggest that the O oriented mode is probably the best mode for the CO gas molecules adsorption on the Pt-TiO2 and H oriented mode for the HCl adsorption system. HCl and CO molecules obtain electrons from Pt doped TiO2 surface. At room temperature, the recovery time of CO and HCl is 1.9743 × 10-10, 1.2094 × 10-10 respectively. HCl is easier to dissociate from Pt doped TiO2 surface with a little lower energy barrier compared to CO. This work provides theoretical adsorption information of Pt-TiO2 as gas sensor material for HCl and CO detection in the application of online condition monitoring and defect diagnosis in the power cables. |
| first_indexed | 2024-03-12T13:35:56Z |
| format | Article |
| id | doaj.art-f929f2df5de34d518c2c0da403199414 |
| institution | Directory Open Access Journal |
| issn | 1392-1320 2029-7289 |
| language | English |
| last_indexed | 2024-03-12T13:35:56Z |
| publishDate | 2023-08-01 |
| publisher | Kaunas University of Technology |
| record_format | Article |
| series | Medžiagotyra |
| spelling | doaj.art-f929f2df5de34d518c2c0da4031994142023-08-24T05:22:25ZengKaunas University of TechnologyMedžiagotyra1392-13202029-72892023-08-0129339139610.5755/j02.ms.3243537689Theoretical Study of Platinum Doped Anatase (101) Surface on Detecting Decomposition Production of Polyvinyl ChlorideLing NIE0https://orcid.org/0000-0001-6868-8276Changli ZHOU1https://orcid.org/0000-0002-0588-7742Yi AO2https://orcid.org/0009-0007-7796-5862Zhengqin CAO3https://orcid.org/0000-0002-8274-629XGang WEI4https://orcid.org/0000-0003-2182-8635Qiming LUO5https://orcid.org/0009-0001-6289-5781Ke WU6https://orcid.org/0009-0007-9957-1215Gang HU7https://orcid.org/0000-0002-3724-6333Chongqing University of Science and TechnologyChongqing University of Science and TechnologyChongqing University of Science and TechnologyChongqing University of Science and TechnologyChongqing University of Science and TechnologyChongqing University of Science and TechnologyState Grid Chongqing Electric Power CompanyChongqing University of Science and TechnologyThe gas sensitivity of platinum doped TiO2 (101) to two kinds on polyvinyl chloride decomposition production, CO and HCl, were explored based on density functional theory. The binding energy, adsorption distance, charge transfer, and density of states distribution were simulated and discussed. The results suggest that the O oriented mode is probably the best mode for the CO gas molecules adsorption on the Pt-TiO2 and H oriented mode for the HCl adsorption system. HCl and CO molecules obtain electrons from Pt doped TiO2 surface. At room temperature, the recovery time of CO and HCl is 1.9743 × 10-10, 1.2094 × 10-10 respectively. HCl is easier to dissociate from Pt doped TiO2 surface with a little lower energy barrier compared to CO. This work provides theoretical adsorption information of Pt-TiO2 as gas sensor material for HCl and CO detection in the application of online condition monitoring and defect diagnosis in the power cables.https://matsc.ktu.lt/index.php/MatSc/article/view/32435polyvinyl chloridept dopingtio2gas sensitivitycohcl |
| spellingShingle | Ling NIE Changli ZHOU Yi AO Zhengqin CAO Gang WEI Qiming LUO Ke WU Gang HU Theoretical Study of Platinum Doped Anatase (101) Surface on Detecting Decomposition Production of Polyvinyl Chloride Medžiagotyra polyvinyl chloride pt doping tio2 gas sensitivity co hcl |
| title | Theoretical Study of Platinum Doped Anatase (101) Surface on Detecting Decomposition Production of Polyvinyl Chloride |
| title_full | Theoretical Study of Platinum Doped Anatase (101) Surface on Detecting Decomposition Production of Polyvinyl Chloride |
| title_fullStr | Theoretical Study of Platinum Doped Anatase (101) Surface on Detecting Decomposition Production of Polyvinyl Chloride |
| title_full_unstemmed | Theoretical Study of Platinum Doped Anatase (101) Surface on Detecting Decomposition Production of Polyvinyl Chloride |
| title_short | Theoretical Study of Platinum Doped Anatase (101) Surface on Detecting Decomposition Production of Polyvinyl Chloride |
| title_sort | theoretical study of platinum doped anatase 101 surface on detecting decomposition production of polyvinyl chloride |
| topic | polyvinyl chloride pt doping tio2 gas sensitivity co hcl |
| url | https://matsc.ktu.lt/index.php/MatSc/article/view/32435 |
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