Modeling of Syngas Reactions and Hydrogen Generation Over Sulfides

The objective of the research is to analyze pathways of reactions of hydrogen with oxides of carbon over sulfides, and to predict which characteristics of the sulfide catalyst (nature of metal, defect structure) give rise to the lowest barriers toward oxygenated hydrocarbon product. Reversal of these pathways entails the generation of hydrogen, which is also proposed for study. In this second year of study, high-level density functional theory was used to model the edge defect of MoS{sub 2} both with and without H atoms and H{sub 2} molecules absorbed on those edges. The structures and stabilities of the pure MoS{sub 2} edges were finalized and published. Several MoS{sub 2} cluster models were examined to provide insight into the behavior of the more complex edges. With that knowledge, the adsorption locations, energies, and vibrational frequencies of H adsorption were determined