Modeling of Structure and Reactivity of Model Oxide Surfaces from All-Electron Density Functional Theory Calculations with Periodic Boundary Conditions
A primary objective in heterogeneous catalysis science is to correlate the atomic level properties of the catalysts to their observed macroscopic behavior. A wide variety of surface techniques and sophisticated theoretical approaches have been employed to realize this goal. Ab initio calculations based on a density-functional all electron approach using localized Gaussian basis sets have been used by us to study some model systems: the clean surfaces of MgO(100) and CaO(100), absorbed CO on MgO(100) and Ca(100), a simple model of supported metal catalysts consisting of alkali atom monolayer on MgO(100), and finally the interaction of CO with these model supported metal catalysts. In this article, we summarize the results obtained from these representatives case studies and discuss our contribution in the area of theoretical evaluation of the surface structure and reactivity of alkaline-earth metal oxides.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15011259
- Report Number(s):
- PNNL-SA-42910; KC0302010; TRN: US200505%%39
- Resource Relation:
- Other Information: PBD: 1 May 2000; Related Information: Recent Research Developments in Physical Chemistry, 4 (2000), Part II(195-218
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALKALINE EARTH METAL COMPOUNDS
BOUNDARY CONDITIONS
CATALYSTS
EVALUATION
DENSITY FUNCTIONAL METHOD
HETEROGENEOUS CATALYSIS
OXIDES
COMPUTERIZED SIMULATION
MAGNESIUM OXIDES
CALCIUM OXIDES
CARBON MONOXIDE
ADSORPTION
SURFACE PROPERTIES
ACTIVATION ENERGY