Journal article
Molecular-level understanding of environmental interfaces using density functional theory modeling
Physics procedia, Vol.4(C), pp.67-83
2010
DOI: 10.1016/j.phpro.2010.08.010
Abstract
The ability to apply existing density functional theory-based modeling techniques to timely research problems in environmental chemistry is demonstrated by an ab initio thermodynamics investigation of stable hydrated oxide surface models and a comparative reactivity study of Pb(II) adsorption on two water-mineral interfaces with a common geometry, but distinct electronic structure. We emphasize the unique considerations required to produce chemically reasonable structural models for hydrated surfaces and surface complex structures, as well as how to use experimental insights to limit the extensive configuration space encountered in complex hydrated models relative to theoretical surface science done under idealized, ultra-high vacuum conditions.
Details
- Title: Subtitle
- Molecular-level understanding of environmental interfaces using density functional theory modeling
- Creators
- Sara E Mason - Physics Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899Christopher R Iceman - Department of Chemistry and Biochemistry, University of Alaska Fairbanks, Fairbanks, AK 99775Thomas P Trainor - Department of Chemistry and Biochemistry, University of Alaska Fairbanks, Fairbanks, AK 99775Anne M Chaka - Physics Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899
- Resource Type
- Journal article
- Publication Details
- Physics procedia, Vol.4(C), pp.67-83
- DOI
- 10.1016/j.phpro.2010.08.010
- ISSN
- 1875-3892
- eISSN
- 1875-3892
- Publisher
- Elsevier B.V
- Language
- English
- Date published
- 2010
- Academic Unit
- Chemistry
- Record Identifier
- 9983985828202771
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