P-Mo-10 Trends in Hydrogen Peroxide Production on Transition Metal Surfaces from First Principles

Monday, June 6, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Rees B. Rankin and Jeffrey Greeley, Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL
Density Functional Theory calculations are employed to develop a multidimensional volcano surface describing the activity and selectivity of transition metal catalysts for direct H2O2 synthesis.  A region in the plot that optimizes activity and selectivity considerations is identified; this region could serve as a basis for screening of H2O2 catalysts.

Extended Abstracts: