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Metal catalyzed ethylene epoxidation:A comparative density functional theory study |
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| Authors: | Ruipeng Ren Xianyong Pang Guichang Wang |
| Institution: | College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China; 2. Key Laboratory of Coal Science and Technology, Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China; 3. Department of Chemistry, Nankai University, Tianjin 300071, China |
| Abstract: | Ethylene epoxidation on Ag(111), Pt(111), Rh(111) and Mo(100) has been studied by density functional theory (DFT) calculations. The results show that the adsorption energies of possible adsorbed species involved in the ethylene epoxidation increase in the order: Ag |
| Keywords: | ethylene epoxidation metal surface DFT calculation activity selectivity |
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