表面催化反应模拟.pptVIP

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表面催化反应模拟.ppt

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Simulation of Catalytic Reactions on Surfaces Contents Introduction to surface science Experiment on surface science Simulation on surface science Introduction CO oxidation on various surfaces Epoxidation of ethylene on Ag(111) surface Today and Tomorrow Introduction to surface science 1. What to study Surface of solid state materials; adsorption on surfaces; interfaces of s-g、s-l or s-s; membranes or films; solid micro-particles and so on 2. Surface region Extend to the bulk and vacuum for ca. 10-15? Significance Almost all adsorption or reactions take place on surfaces Noble prizes in 1986 (physics): G. Binnig and H. Rohrer Experiment on surface science Experimental techniques AES、AFM、EXAFS、HREELS、PEEM、SEM、　　STM、UPS、XANES、XPS and so on Recent achievements Functionalization of STM tip [ChemPhysChem 2001(2)361] STM images showing No. “0” formed with eight CO molecules on Cu(211). normal tip; CO-functionalised tip. Gold clusters on titania surfaces [Science 1998(281)1647; 2004(306)252] Experiment on surface science Co oxidation turnover frequencies at 300K vs. the size of Au clusters on TiO2 support Activity of CO oxidation at room tem- perature vs. Au coverage above the monolayer of Mo(112)-(8x2)-TiOx Identification of intermediates during ethylene epoxidation [Angew. Chem. 2004(43)2918] Experiment on surface science C1s spectra after EO was adsorbed on the Ag(111) crystal plane at 100K(130K), and then heated to the indicated temperatures. C1s spectra after EO was adsorbed on the Ag(111) at 225K (250K). 286.2 287.1 284.3 Simulation on surface science Introduction Computer power Calculation program Enormous progress in surface computation Main programs: DMOL3; CASTEP; Siesta; VASP CO oxidation over different surfaces CO + O CO2 Co3O4 [J. Catal. 2002(210) 198] CO adsorbed on sublayer Co3+. CO adsorbed on surface exposed Co3+. O(dark