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Title: Modeling of Structure and Reactivity of Model Oxide Surfaces from All-Electron Density Functional Theory Calculations with Periodic Boundary Conditions

Abstract

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.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
15011259
Report Number(s):
PNNL-SA-42910
KC0302010; TRN: US200505%%39
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Miscellaneous
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
Subject:
37 INORGANIC, 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

Citation Formats

Alfonso, Dominic, Snyder, James A., Jaffe, John E., Hess, Anthony C., Gutowski, Maciej S., and S.G. Pandalai. Modeling of Structure and Reactivity of Model Oxide Surfaces from All-Electron Density Functional Theory Calculations with Periodic Boundary Conditions. United States: N. p., 2000. Web.
Alfonso, Dominic, Snyder, James A., Jaffe, John E., Hess, Anthony C., Gutowski, Maciej S., & S.G. Pandalai. Modeling of Structure and Reactivity of Model Oxide Surfaces from All-Electron Density Functional Theory Calculations with Periodic Boundary Conditions. United States.
Alfonso, Dominic, Snyder, James A., Jaffe, John E., Hess, Anthony C., Gutowski, Maciej S., and S.G. Pandalai. Mon . "Modeling of Structure and Reactivity of Model Oxide Surfaces from All-Electron Density Functional Theory Calculations with Periodic Boundary Conditions". United States.
@article{osti_15011259,
title = {Modeling of Structure and Reactivity of Model Oxide Surfaces from All-Electron Density Functional Theory Calculations with Periodic Boundary Conditions},
author = {Alfonso, Dominic and Snyder, James A. and Jaffe, John E. and Hess, Anthony C. and Gutowski, Maciej S. and S.G. Pandalai},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2000},
month = {5}
}

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