Molecular Modeling and New Naphtha Reforming Catalysts

Continued research and development in catalytic naphtha reforming has led to new catalysts that increase reformate, hydrogen and aromatic yields for the transportation and petrochemical industries.  In order to make the next significant improvement in yield selectivity, advanced characterization and molecular modeling tools have been employed to understand the current catalyst systems and to design improved catalysts. 

The presentation will discuss how molecular modeling is being used to understand the coordination and bonding of aluminum, hydrogen and chloride as a function of alumina crystal face, water and HCl addition.  The partial charge of the hydrogen atom can be either positive or negative depending upon the local interaction conditions which will impact the hydrocarbon reactions at these sites.  Work is in progress to investigate the effect of aluminum defect sites, impurities and other elements on the alumina surface.