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Structure and reactivity of the basal and edge surfaces of gibbsite.

EMSL Project ID
3275
Award DOI
https://dx.doi.org/10.46936/genr.proj.2003.3275/60004000

Abstract

Density functional theory molecular orbital calculations will be used to compute the structures of various hypothetical protonated basal and edge surfaces of gibbsite. Computed bond length data will be incorporated into a revised MUSIC model that accounts for surface relaxation for the prediction of surface acidity constants..

Project Details

Project type
Exploratory Research
Start Date
2003-01-20
End Date
2006-01-22
Status
Closed
Released Data Link
https://search.emsl.pnnl.gov/?project_id_search=3275

Team

Principal Investigator

Barry Bickmore
Institution
Brigham Young University

Related Publications

Bickmore BR, CJ Tadanier, KM Rosso, WD Monn, and DL Eggett. 2004. "Bond-Valence Methods for pK(a) Prediction: Critical Re-Analysis and a New Approach." Geochimica et Cosmochimica Acta 68(9):2025-2042.
Bickmore BR, KM Rosso, KL Nagy, R Cygan, and CJ Tadanier. 2003. "Ab Initio Determination of Edge Surface Structures for Dioctahedral 2 : 1 Phyllosilicates: Implications for Acid-Base Reactivity ." Clays and Clay Minerals 51(4):359-371.