Sn-Doping Modulated Cu Electronic Structure to Improves the Sulfur Resistance of Cu/CeZrO2
In order to improve the sulfur resistance performance of automobile exhaust catalyst, prolonging its lifetime, DFT calculation was used to analyze the relationship between the electronic structure of Sn-doped Cu/CeZrO2 (110) catalyst and its sulfur resistance performance. The most stable structure o...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Editorial Office of Journal of Taiyuan University of Technology
2023-01-01
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| Series: | Taiyuan Ligong Daxue xuebao |
| Subjects: | |
| Online Access: | https://tyutjournal.tyut.edu.cn/englishpaper/show-2013.html |
| _version_ | 1797208266006069248 |
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| author | Tianyuan SONG Meisheng LIANG Qiaoyan LI Chao YANG Cuiping YE |
| author_facet | Tianyuan SONG Meisheng LIANG Qiaoyan LI Chao YANG Cuiping YE |
| author_sort | Tianyuan SONG |
| collection | DOAJ |
| description | In order to improve the sulfur resistance performance of automobile exhaust catalyst, prolonging its lifetime, DFT calculation was used to analyze the relationship between the electronic structure of Sn-doped Cu/CeZrO2 (110) catalyst and its sulfur resistance performance. The most stable structure of the catalyst is achieved when Cu species are adsorbed on the oxygen bridge sites on CeZrO2 (110) surface, the adsorption energy is -3.52 eV. According to the analysis of Cu d-band center, its charge variation, and partial density of state (PDOS) and the adsorption energy of SO2, it is found that Sn-doping increases the positive electricity of Cu active sites and its interaction with oxygen, inhibiting the adsorption of SO2 on Cu active sites, which results in the improvement of sulfur resistance of catalyst and thus remarkably enhances its catalytic performance. This work would provide new insights for rational design of high-performance automobile exhaust catalyst. |
| first_indexed | 2024-04-24T09:36:04Z |
| format | Article |
| id | doaj.art-0da14e6a15a04fcea7ac50aa09b29607 |
| institution | Directory Open Access Journal |
| issn | 1007-9432 |
| language | English |
| last_indexed | 2024-04-24T09:36:04Z |
| publishDate | 2023-01-01 |
| publisher | Editorial Office of Journal of Taiyuan University of Technology |
| record_format | Article |
| series | Taiyuan Ligong Daxue xuebao |
| spelling | doaj.art-0da14e6a15a04fcea7ac50aa09b296072024-04-15T09:16:25ZengEditorial Office of Journal of Taiyuan University of TechnologyTaiyuan Ligong Daxue xuebao1007-94322023-01-01541394710.16355/j.cnki.issn1007-9432tyut.2023.01.0051007-9432(2023)01-0039-09Sn-Doping Modulated Cu Electronic Structure to Improves the Sulfur Resistance of Cu/CeZrO2Tianyuan SONG0Meisheng LIANG1Qiaoyan LI2Chao YANG3Cuiping YE4College of Environmental Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Environmental Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Environmental Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Environmental Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Environmental Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaIn order to improve the sulfur resistance performance of automobile exhaust catalyst, prolonging its lifetime, DFT calculation was used to analyze the relationship between the electronic structure of Sn-doped Cu/CeZrO2 (110) catalyst and its sulfur resistance performance. The most stable structure of the catalyst is achieved when Cu species are adsorbed on the oxygen bridge sites on CeZrO2 (110) surface, the adsorption energy is -3.52 eV. According to the analysis of Cu d-band center, its charge variation, and partial density of state (PDOS) and the adsorption energy of SO2, it is found that Sn-doping increases the positive electricity of Cu active sites and its interaction with oxygen, inhibiting the adsorption of SO2 on Cu active sites, which results in the improvement of sulfur resistance of catalyst and thus remarkably enhances its catalytic performance. This work would provide new insights for rational design of high-performance automobile exhaust catalyst.https://tyutjournal.tyut.edu.cn/englishpaper/show-2013.htmlso2 resistance performancedftcu/cezro2electronic structure |
| spellingShingle | Tianyuan SONG Meisheng LIANG Qiaoyan LI Chao YANG Cuiping YE Sn-Doping Modulated Cu Electronic Structure to Improves the Sulfur Resistance of Cu/CeZrO2 Taiyuan Ligong Daxue xuebao so2 resistance performance dft cu/cezro2 electronic structure |
| title | Sn-Doping Modulated Cu Electronic Structure to Improves the Sulfur Resistance of Cu/CeZrO2 |
| title_full | Sn-Doping Modulated Cu Electronic Structure to Improves the Sulfur Resistance of Cu/CeZrO2 |
| title_fullStr | Sn-Doping Modulated Cu Electronic Structure to Improves the Sulfur Resistance of Cu/CeZrO2 |
| title_full_unstemmed | Sn-Doping Modulated Cu Electronic Structure to Improves the Sulfur Resistance of Cu/CeZrO2 |
| title_short | Sn-Doping Modulated Cu Electronic Structure to Improves the Sulfur Resistance of Cu/CeZrO2 |
| title_sort | sn doping modulated cu electronic structure to improves the sulfur resistance of cu cezro2 |
| topic | so2 resistance performance dft cu/cezro2 electronic structure |
| url | https://tyutjournal.tyut.edu.cn/englishpaper/show-2013.html |
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