Subject Area物理化学
First principle study of selective oxidation of carbon monxide in excess of hydrogrn on PtFe catalysts
Li WX(李微雪)
Conference NameInternational Workshop on Theoretical and Computational catalysis
Conference Date2009-6-5
Conference Place中国
Funding Organization清华大学
AbstractThe identification of active phases/centers and reaction mechanisms, structure-reactivity relationship and their dependence on reaction temperatures and pressures, are the crucial to rationale the design of the heterogeneous catalysis. However, significant challenges remain to close “the catalytic cycle”, and typically the integration of in-situ catalytic reactions of supported nano-catalysts, surface sciences and novel first principle density functional theory calculations including T/P are required. To illustrate the challenges and possible solutions based on the synergetic cooperation between bottom-up experiment and theory, CO oxidation on Pt, and preferential CO oxidation in excess of hydrogen on PtFe alloy, industrial important catalytic reactions, will be discussed. Complexity of the catalytic reactions under realistic conditions as well as “materials gap” and “pressures gap” will be illustrated. Various structural models (bimetallic alloys, core-shell, metal/metal oxide etc) under reaction conditions and their effects on the reaction mechanisms (active phases/centers, reaction path) will be explored.
Document Type会议论文
Corresponding AuthorLi WX(李微雪)
Recommended Citation
GB/T 7714
Li WX. First principle study of selective oxidation of carbon monxide in excess of hydrogrn on PtFe catalysts[C],2009:2/1.
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