Simulation of Heterogeneous Catalytic Systems for Identification of Atomistic Features from Microscopy: An Integrated First-Principles Electronic Structure and Chemical Imaging Analysis Approach
EMSL Project ID
46693
Abstract
Simulation using first-principles electronic structure methods has become an integral part of the process of understanding the structure of catalytic surfaces, nanoparticles, and the reactions that take place on these systems. When integrated with microscopy (e.g., high-resolution scanning tunneling microscopy, HR-STM) and imaging analysis techniques, simulation greatly aids in the interpretation of the microscopy data enhanced by chemical image processing techniques. For example, morphology control of metal nanoclusters deposited on oxide supports is important in the tuning of the selectivity and activity of a prospective catalyst (e.g., for biomass-derived syngas conversion to hydrocarbons, mixed alcohols, and other useful molecules). High-resolution microscopy can show a 2D image of a multifaceted nanoclusters deposited upon a support. The goal of this work is to integrate simulation and chemical imaging to aid in structural identification of nanoclusters and to use simulation to add further information for feature enhancement, including 3D visualization and prediction of nanocluster-support binding energies and nanocluster stability.
Project Details
Start Date
2011-12-21
End Date
2013-02-12
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members