Computational Chemistry Commons^™

Applying Density Functional Theory Simulations To Study The Charge Balancing And Structure Directing Roles Of Fluoride In Zeolite Synthesis, Tongkun Wang

Doctoral Dissertations

Zeolites represent a major cornerstone of today’s energy industry as the most-used petrochemical catalyst by weight in the world. Constituted by tetrahedra of T-atoms including Si, Al, Ge and Ti, zeolites form a huge family of nano-porous crystalline materials which also provide reliable candidates for novel, energy related applications such as efficient separations, hydrogen-purifying/storing and conversions from biomass to biofuel. However, the formation mechanism of zeolite is still not clear, as synthesis processes are complicated by requirements including structure directing agents (SDAs), hydroxide or fluoride medium, and experimental conditions like temperature. Attempts for designing new zeolite structures still fall in …