id	author	title	date	pages	extension	mime	words	sentence	flesch	summary	cache	txt
dn39x062912	Hui Li	First Principle Modeling of Cu-SSZ-13 Dynamics, Free Energies and Sulfur Deactivation	2019		.txt	text/plain	451	17	42	In this dissertation I used different molecular modeling tools to study the dynamics and mobilities of the Cu sites under simulated reaction conditions, developed a correlation to accurately calculate the free energies of adsorption on Cu sites, and compared sulfur poisoning species between the two different types of Cu sites. (Bi)sulfates are shown to be the stable poisoning species under simulated standard SCR conditions on both types of Cu sites, agreeing well with X-ray experimental evidence of copper and sulfur oxidation states.	cache/dn39x062912.txt	txt/dn39x062912.txt