Metal Oxides in the Environment

Jonsson, Hannes ; Corrales, L. Rene ; Gabriel, Peggy ; Haw, James F. ; Henkelman, Graeme A. ; Neurock, Matthew ; Nicholas, John B. ; Park, Byeongwon ; Song, Jakyoung ; Trout, Bernhardt ; Tsemekhman, Kiril L. ; Uberuaga, Blas P. ; Van Ginhoven, Renee M.

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States), Environmental Molecular Sciences Laboratory (EMSL)

关键词: Electronic Structure;    Lewis Bases;    Grand Challenge;    Computers;    Ground Water;   

DOI  :  10.2172/15010318
RP-ID  :  PNNL-14012
RP-ID  :  AC05-76RL01830
RP-ID  :  15010318

美国|英语

来源: UNT Digital Library

【 摘 要 】

Oxides are ubiquitous in 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 targeted two such areas of 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 toxic sulfuric and hydrofluoric acid used in industry (referred to as Green Chemistry). Thus, this project encompassed technology that can be used to both remediate and prevent pollution. These oxide systems were studied using density functional theory (DFT). The comparatively large size and complexity of the systems that will bweree studied made use of high-accuracy electronic structure studies intractable on conventional computers. The 512 node parallel processor housed in the Molecular Science Computing Facility (MSCF) provided the required capability.