The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations.

Yang, Judith C. ; Ralph G. Nuzzo, Duane Johnson, Anatoly Frenkel

University of Pittsburgh

关键词: Electronic Structure;    Hydrocarbons;    X-Ray Spectroscopy;    Electron Microscopy;    Absorption Spectroscopy;   

DOI  :  10.2172/933137
RP-ID  :  DOE 03ER15475
RP-ID  :  FG02-03ER15475
RP-ID  :  933137

美国|英语

来源: UNT Digital Library

【 摘 要 】

The distinguishing feature of our collaborative program of study is the focus it brings to emergent phenomena originating from the unique structural/electronic environments found in nanoscale materials. We exploit and develop frontier methods of atomic-scale materials characterization based on electron microscopy (Yang) and synchrotron X-ray absorption spectroscopy (Frenkel) that are in turn coupled innately with advanced first principles theory and methods of computational modeling (Johnson). In the past year we have made significant experimental advances that have led to important new understandings of the structural dynamics of what are unquestionably the most important classes of heterogeneous catalysts—the materials used to both produce and mitigate the consequences of the use of liquid hydrocarbon fuels.