Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Physical Sciences and Mathematics
Quantum Mechanical Studies Of Water Splitting Reaction With (Zno)3 Nanoclusters As Catalysts, Duwage C. Perera
Quantum Mechanical Studies Of Water Splitting Reaction With (Zno)3 Nanoclusters As Catalysts, Duwage C. Perera
Electronic Theses and Dissertations
With the current energy crisis, H2 production through the water-splitting reaction has drawn attention recently. In this thesis, I studied the structural (geometry) and electronic properties (vertical detachment energy and electron affinity) of ZnO monomers and dimers using density functional theory. ZnO is a metal oxide with a 3.37 eV band gap and can be a commercially cheaper photocatalyst in hydrogen (H2) production. The B3LYP/DGDZVP2 pair was selected after investigating different pairs of exchange functionals and basis sets to study the hydration, hydrolysis, and water-splitting reaction. The singlet-triplet energy gaps of small (ZnO)n clusters (n=1-6) of …
Development Of Bismuth Oxyhalide Photocatalysts For Environmental And Industrial Applications, Robert Arthur
Development Of Bismuth Oxyhalide Photocatalysts For Environmental And Industrial Applications, Robert Arthur
Electronic Theses and Dissertations
Heterogeneous semiconductor photocatalysis, of interest for water splitting and environmental remediation applications, uses light to drive reactions. Metal oxide and sulfide semiconductors have been previously studied but have limitations that include large band gap energies and high rates of recombination. Bismuth oxyhalides (BiOX) are an emerging class of photocatalysts with tunable band gaps and low rates of recombination due to their unique crystal structures. Studies of BiOX photocatalytic activity have largely focused on removal of azo dyes from aqueous solutions, with little attention paid to degradation byproducts. Furthermore, these catalysts have not been explored as a means to conduct organic …