Theoretical Insights into Alkylation Catalysis over Polyoxometalates
Michael J. Janik1, Robert J. Davis1 and Matthew Neurock2, (1)Chemical Engineering, University of Virginia, 102 Engineers' Way, Charlottesville, VA 22904, (2)Chemical Engineering and Chemistry, University of Virginia, 102 Engineers' Way, Charlottesville, VA 22904 |
Density Functional Study of the Mechanism of the Catalytic Activity of a “Vanadate/Pca/H2O2” Reagent
Rustam Z. Khaliullin1, Alexis T. Bell2 and Martin Head-Gordon1, (1)Department of Chemistry, University of California, Berkeley, Berkeley, CA 94720, (2)University of California, Berkeley, Department of Chemical Engineering, 107 Gilman Hall, Berkeley, CA 94720 |
Dft Study of Methane to Acetic Acid Conversion by Pd(II) in Sulfuric Acid
Shaji Chempath, UC Berkeley, 201 Gilman Hall, Berkeley, CA 94720, Mark Zerella, Chemical Engineering, University of California Berkeley, 201 gilman hall, Berkeley, CA 94720, Arup Chakraborty, University of California, Berkeley, Berkeley, CA and Alexis T. Bell, University of California, Berkeley, Department of Chemical Engineering, 107 Gilman Hall, Berkeley, CA 94720 |
Hydrogen Peroxide Formation and Propylene Epoxidation on Gas-Phase Au Clusters
Ajay M. Joshi, School of Chemical Engineering, Purdue University, West Lafayette, IN, West Lafayette, IN 47907, W. Nicholas Delgass, School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, IN 47907 and Kendall T. Thomson, Chemical Engineering, Purdue University, Forney Hall of Chemical Engineering, 480 Stadium Mall Drive, West Lafayette, IN 47907 |
Multiscale Modeling of Catalytic Activity: from Single Crystals to Defected and Polycrystalline Materials
Soumitra Deshmukh, Chemical Engineering, University of Delaware, 355, Colburn Laboratory, Newark, DE 19716, Abhijit Chatterjee, University of Delaware, 353 Colburn Lab, Academy Street, Newark, DE 19716 and Dionisios G. Vlachos, University of Delaware, Department of Chemical Engineering, 150 Academy St., 325 Colubrn Lab, Newark, DE 19716 |
Alkali-Promotion in Heterogeneous Catalysis: Dft Study of the Impact of Alkalis on a Number of Elementary Dissociation Surface Reactions
Suljo Linic and Jeb Adams, Department of Chemical Engineering, University of Michigan, 2300 Hayward, Ann Arbor, MI 48109-2125 |