Transition Metal Oxide Clusters - Electronic Structure and Chemical Bonding Using Photoelectron Spectroscopy (Wang's BES/Chemical Physics-Catalysis WBS0505 of Peden's BES-Chemical Transformations at Complex Interfaces, PNNL Scope #47319)
EMSL Project ID
17812
Abstract
This research is aimed at obtaining a microscopic understanding of defect structures on oxide surfaces and catalytic reaction mechanisms using cluster models. Gas phase clusters provide molecular systems with controlled and well-defined structures and atomic connectivity. The electronic and structural properties of oxide clusters will be useful in addressing issues related to the nature of the reactive sites of supported clusters. The proposed work include: (1) Large tungsten oxide clusters, and comparative studies of WxOy- with MoxOy- and CrxOy-. Their bulk oxides are different. Clusters will allow detailed understanding of their electronic, structural, and chemical/catalytic similarities and differences. (2) Vanadium oxide clusters have been of considerable recent interest. Will focus on anions and different stoichiometry. (3) Keggin POMs will be transported from solution phase to the gas phase via electrospray, and their electronic properties will be studied.
The experimental work will be performed using the photoelectron spectrometers equipped with either a laser vaporization supersonic cluster source (EMSL 1118), or an electrospray source (EMSL 1118 and 1209). Computational work will be carried out using the EMSL Molecular Science Computing Facility.
Project Details
Project type
Exploratory Research
Start Date
2006-03-17
End Date
2007-06-04
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Averkiev BB, DY Zubarev, LM Wang, W Huang, LS Wang, and AI Boldyrev. 2008. "Carbon Avoids Hypercoordination in CB6-, CB62-, and C2B5- Planar Carbon-Boron Clusters." Journal of the American Chemical Society 130(29):9248-9250. doi:10.1021/ja801211p