Date of Award

Summer 7-31-2015

Document Type


Degree Name

Doctor of Philosophy (PhD)



First Advisor

Xiao-Qian Wang, PhD

Second Advisor

Alfred Msezane, PhD

Third Advisor

Swaraj Tayal, PhD


In this dissertation we discuss the electronic properties, structural configurations, and reaction mechanisms of chemically functionalized graphene and charged atomic metals. In general, we analyze fundamental atomic scale and nanoscale systems with density functional theory in order to investigate chemical reaction energetics for peroxide synthesis as well as methanol production without carbon emission. These systems were found to be tunable via the addition of cationic and anionic charges, change in transition metal type, and modification through chemical functionalization. Furthermore, transition state theory was used to predict an optimal configuration for chemically functionalized graphene, efficient use of anionic atomic gold and palladium for synthesis of water to peroxide, and clean conversion of methane to methanol without carbon dioxide emission utilizing anionic gold.