Huan ZHANG , Liang LIU , Yi-lin SHI , Xiao-lei QIAO , Yan JIN
{"title":"Cu-ZSM-5 催化分解 NO 的机理","authors":"Huan ZHANG , Liang LIU , Yi-lin SHI , Xiao-lei QIAO , Yan JIN","doi":"10.1016/S1872-5813(24)60408-6","DOIUrl":null,"url":null,"abstract":"<div><p>Catalytic decomposition of NO by Cu-ZSM-5 has potential application. In order to reveal the mechanism of the process, the adsorption of NO over short-range Cu<sup>+</sup> pairs in Cu-ZSM-5 was simulated based on density functional theory. The reaction pathways of NO decomposition assisted by the by-products N<sub>2</sub>O and NO<sub>2</sub> were also proposed. The results showed that the double nuclear copper-oxygen species was an important active centre. During the reaction, the highest activation energy (171.39 kJ/mol) was required for the decomposition of the by-product NO<sub>2</sub> on the binuclear copper-oxygen species. While that for the decomposition of N<sub>2</sub>O was 86.92 kJ/mol, suggesting that the decomposition of NO<sub>2</sub> was more difficult. The desorption energy of N<sub>2</sub> and O<sub>2</sub> were 28.43 and 100.78 kJ/mol, respectively. The rate determining step was O<sub>2</sub> desorption. NO acted both as a reactant and a key reductant for the redox cycle of the active centre of Cu-ZSM-5 during the process.</p></div>","PeriodicalId":15956,"journal":{"name":"燃料化学学报","volume":"52 6","pages":"Pages 831-838"},"PeriodicalIF":0.0000,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Mechanism of catalytic decomposition of NO by Cu-ZSM-5\",\"authors\":\"Huan ZHANG , Liang LIU , Yi-lin SHI , Xiao-lei QIAO , Yan JIN\",\"doi\":\"10.1016/S1872-5813(24)60408-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Catalytic decomposition of NO by Cu-ZSM-5 has potential application. In order to reveal the mechanism of the process, the adsorption of NO over short-range Cu<sup>+</sup> pairs in Cu-ZSM-5 was simulated based on density functional theory. The reaction pathways of NO decomposition assisted by the by-products N<sub>2</sub>O and NO<sub>2</sub> were also proposed. The results showed that the double nuclear copper-oxygen species was an important active centre. During the reaction, the highest activation energy (171.39 kJ/mol) was required for the decomposition of the by-product NO<sub>2</sub> on the binuclear copper-oxygen species. While that for the decomposition of N<sub>2</sub>O was 86.92 kJ/mol, suggesting that the decomposition of NO<sub>2</sub> was more difficult. The desorption energy of N<sub>2</sub> and O<sub>2</sub> were 28.43 and 100.78 kJ/mol, respectively. The rate determining step was O<sub>2</sub> desorption. NO acted both as a reactant and a key reductant for the redox cycle of the active centre of Cu-ZSM-5 during the process.</p></div>\",\"PeriodicalId\":15956,\"journal\":{\"name\":\"燃料化学学报\",\"volume\":\"52 6\",\"pages\":\"Pages 831-838\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-05-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"燃料化学学报\",\"FirstCategoryId\":\"1087\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1872581324604086\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Energy\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"燃料化学学报","FirstCategoryId":"1087","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1872581324604086","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Energy","Score":null,"Total":0}
Mechanism of catalytic decomposition of NO by Cu-ZSM-5
Catalytic decomposition of NO by Cu-ZSM-5 has potential application. In order to reveal the mechanism of the process, the adsorption of NO over short-range Cu+ pairs in Cu-ZSM-5 was simulated based on density functional theory. The reaction pathways of NO decomposition assisted by the by-products N2O and NO2 were also proposed. The results showed that the double nuclear copper-oxygen species was an important active centre. During the reaction, the highest activation energy (171.39 kJ/mol) was required for the decomposition of the by-product NO2 on the binuclear copper-oxygen species. While that for the decomposition of N2O was 86.92 kJ/mol, suggesting that the decomposition of NO2 was more difficult. The desorption energy of N2 and O2 were 28.43 and 100.78 kJ/mol, respectively. The rate determining step was O2 desorption. NO acted both as a reactant and a key reductant for the redox cycle of the active centre of Cu-ZSM-5 during the process.
期刊介绍：
Journal of Fuel Chemistry and Technology (Ranliao Huaxue Xuebao) is a Chinese Academy of Sciences(CAS) journal started in 1956, sponsored by the Chinese Chemical Society and the Institute of Coal Chemistry, Chinese Academy of Sciences(CAS). The journal is published bimonthly by Science Press in China and widely distributed in about 20 countries. Journal of Fuel Chemistry and Technology publishes reports of both basic and applied research in the chemistry and chemical engineering of many energy sources, including that involved in the nature, processing and utilization of coal, petroleum, oil shale, natural gas, biomass and synfuels, as well as related subjects of increasing interest such as C1 chemistry, pollutions control and new catalytic materials. Types of publications include original research articles, short communications, research notes and reviews. Both domestic and international contributors are welcome. Manuscripts written in Chinese or English will be accepted. Additional English titles, abstracts and key words should be included in Chinese manuscripts. All manuscripts are subject to critical review by the editorial committee, which is composed of about 10 foreign and 50 Chinese experts in fuel science. Journal of Fuel Chemistry and Technology has been a source of primary research work in fuel chemistry as a Chinese core scientific periodical.
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