DENSITY FUNCTIONAL THEORY STUDIES ON THE STRUCTURE AND CATALYTIC ACTIVITY OF METAL OXIDES
In this dissertation, I present four projects on the fundamental study of the surface configurations and reactivity of the metal oxides using density functional theory computational method. In the first project, we studied the formaldehyde adsorption and diffusion on rutile TiO2 (110) surface. By co...
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| Format: | Others |
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OpenSIUC
2018
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| Online Access: | https://opensiuc.lib.siu.edu/dissertations/1602 https://opensiuc.lib.siu.edu/cgi/viewcontent.cgi?article=2606&context=dissertations |