9月14日 美国Argonne National Laboratory Julius Jellinek学术报告：Theoretical Studies of Structural, Electronic, and Chemical Reactivity Properties of Pure Pt and Mo, and Mixed Pt/Mo Nanocatalysts

Results of extensive density functional theory based studies on structural, electronic, and chemical reactivity properties of pure Pt and Mo, and mixed Pt/Mo catalytic clusters will be presented and discussed. The discussion will include analyses of isomeric forms, bonding energetics, and electronic features of the pure clusters as a function of their size, and how all these are affected by admixing Mo to Pt clusters and Pt to Mo clusters. The issue of the energetically preferred homotopic conformations and the role of the stoichiometric composition will be addressed as well. We will remark on the role of the synthesis pathway in defining the structural and, consequently, chemical reactivity characteristics of mixed Pt/Mo nanocatalysts. The chemical reactivity of the nanocatalysts will be analyzed for the case of CO adsorption and reaction steps involved in reforming of glycerol. The analysis will cover dependences on size, structure, site and composition of the nanocatalysts as well as the reactant coverage.
 
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* Work supported by the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, U.S. Department of Energy under Contract No. DE-AC02-06CH11357.