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Molecular Design of Catalysts

Traditional catalyst development relies greatly on trial-and-error. Even thought this approach has been used for decades, its 'blind' nature makes new catalyst development very costly and time-consuming steps. The rapid development of modern computational facilities and new algorithms has opened another dimension for molecular catalyst design and optimization. PEERI has been working closely with Material Simulation Center at Caltech to develop novel approaches for catalyst development by using advanced simulation tools and molecular design for both homogeneous and heterogeneous catalysis. Our research interests of the catalytic processing including low temperature C-H activation, solvation effects, transition state determination, etc.

Molecular


Selected Papers, Presentations, and Patents

"Alkylation of Phenol: A Mechanistic Study", Qisheng Ma, et. al., J. Phys. Chem (to be submitted)

Zhang, Q. Ma and Y. Tang, Catalytic Decarboxylation for Naphthenic Acid Removal from Crude Oil - A theoretical and Experimental Study, Prepr. Pap.-Am. Chem. Soc., Div. Pet. Chem. 2004, 49 (2) 218-221

Low Temperature Natural Gas to Hydrogen Transformation, Zaiwei Li and Yonchun Tang) - provisional filing, 2005.

Aihua Zhang and Yongchun Tang, Acid Removal and Catalytic Decarboxylation of Carboxylic Acid Using Metal Oxides, Provisional Patent, CIT File No. CIT-4150-P, 2004