(GC6) Metal Oxides in Environmental Chemistry
EMSL Project ID
1799
Abstract
Metal oxides are ubiquitous to much of environmental chemistry. Silica and related glasses are potential vehicles by which radioactive elements may be sequestered and stored. The migration of toxic waste in ground water is largely influenced by interactions at the liquid-solid interface, with several metal oxides making up the bulk of soil. In addition, metal oxides with Bronsted acid or Lewis base functionality are potential replacements for many traditional liquid catalysis that are hazardous to work with and difficult to dispose. In this proposal, we target two such areas of metal oxide chemistry: the long term behavior of silicate materials slated for use in the entombment of high-level waste (HLW), and the use of solid acid metal oxides as replacements for the toxic sulfuric and hydrofluoric acid used in industry (so called Green Chemistry). Thus, this proposal encompasses technology that can be used to both remediate and prevent pollution. These metal oxide will be studied using density functional theory (DFT). The comparatively large size and complexity of the systems that will be studied makes high-accuracy electronic structure studies intractable on conventional computers. The 426 node parallel processor housed in the Molecular Science Computing Facility (MSCF) will provide the required capability
Project Details
Project type
Capability Research
Start Date
1998-05-31
End Date
2000-05-31
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members