The role of crystalline phase of zirconia in catalytic conversion of ethanol to propylene |
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| Affiliation: | 1. Graduate Program in Mining, Metallurgical and Materials Engineering, Laboratory of Ceramics (LACER), Universidade Federal do Rio Grande do Sul, Osvaldo Aranha 99, Porto Alegre, 90035-190, Brazil;2. Universidade Federal do Pampa, Alegrete, Brazil;3. Department of Industrial Engineering, Universidade Federal do Rio Grande do Sul, Osvaldo Aranha 99, Porto Alegre, 90035-190, Brazil;1. School of Electromechanical Engineering, Guangdong University of Technology, Guangzhou, 510006, China;2. Immobilisation Science Laboratory, University of Sheffield, Department of Materials Science and Engineering, Sir Robert Hadfield Building, Mappin Street, S13JD, UK;3. School of Material Science and Energy Engineering, Foshan University, Foshan, Guangdong, 528000, China;1. Institute of Materials, Ningbo University of Technology, Ningbo, 315016, PR China;2. Institute of Advanced Magnetic Materials, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou, 310012, PR China;3. GBA Branch of Aerospace Information Research Institute, Chinese Academy of Sciences, Guangzhou, 51070, PR China;4. Department of Chemistry, University of Management and Technology, Johar Town, Lahore, Pakistan;5. Haihua College, Liaoning Normal University, Dalian, 116400, PR China;6. School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, PR China;1. School of Material Science and Engineering, Henan University of Technology, Zhengzhou, 450001, China;2. Henan Industrial School, Zhengzhou, 450001, China;1. Laboratoire Multimatériaux et Interfaces, UMR CNRS 5615, Université Claude Bernard Lyon 1, France;2. Nantes Université, CNRS, Institut des Matériaux de Nantes Jean Rouxel, F-44000 Nantes, France |
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| Abstract: | Zirconia catalysts can selectively convert ethanol to propylene and exhibit excellent catalytic stability. However, the effects of crystalline phase of ZrO2 on the catalyst active sites and catalytic performance have not been fully recognized. In this work, when Y or La was doped into ZrO2, the monoclinic to tetragonal phase transition occurred, and the propylene yields were improved to 44.0% and 42.3%, respectively. The effects of different crystalline phases of ZrO2 on the ethanol to propylene reaction were analyzed by density functional theory. Comparing the monoclinic, tetragonal and cubic phases of ZrO2, the tetragonal phase ZrO2 has the lowest oxygen vacancy formation energy and is likely to form oxygen vacancies to convert ethanol to propylene. Moreover, the adsorption energy of ethanol on tetragonal ZrO2 is moderate, which is not only beneficial to ethanol conversion, but also reduces catalyst deactivation caused by excessive adsorption. Therefore, tetragonal ZrO2 shows practical significance for catalyzing ethanol to propylene. |
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| Keywords: | Ethanol Propylene Crystalline phase Zirconia Density functional theory |
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