多相催化过程的分子层次研究.pptVIP

Cluster Geometry Reactivity ΔHr/eV Barrier/eV FeO 无 -1.248 0.24 FeO2 强 -1.838 -0.08 FeO3 弱 -2.485 0.06/Spin inversion Fe2O4 无 --------- ---------- Fe2O5 无 -2.279 0.34 ⅰ、不同表面形貌Fe2O3纳米颗粒的催化反应势垒不同 ⅱ、Fe2O3纳米颗粒625K下经过O2氧化体现低催化活性，773K下经过H2还原体现出高催化活性。 + 模型化，试图寻求实验观察现象背后的本质原因！ Density Functional Theory:Possiblity to solve a scientific problem or explain a experimental phenomenon, and how to ? Example:Experimental and theoretical Study of the reactions between neutral vanadium oxide clusters and ethylene and propene. Time-of-flight Mass SpectrometryDFT ZC.Wang, to be submitted to Organometallics(200