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Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au-12 Nanoclusters

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Springer New York LLC
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Keywords
  • We Present Density Functional Theory Calculations On The Direct Synthesis Of H2O2 From H-2 And O-2 O
  • We First Show A Simple Route For The Direct Formation Of H2O2 Over A Gold Nanocatalyst
  • By Studying The Energetics Of 20 Possible Elementary Reactions Involved In The Oxidation Of H-2 By O
  • The Unwanted Side Reaction To H2O Is Also Considered
  • Next We Evaluate The Degree Of Catalyst Control And Address The Factors Controlling The Activity And
  • By Combining Well-Known Energy Scaling Relations With Microkinetic Modeling
  • We Show That The Rate Of H2O2 And H2O Formation Can Be Determined From A Single Descriptor
  • Namely
  • The Binding Energy Of Oxygen (E-O)
  • Our Model Predicts The Search Direction Starting From An Au-12 Nanocluster For An Optimal Catalyst I
  • Taking Also Stability Considerations Into Account
  • We Find That Binary Au-Pd And Au-Ag Alloys Are Most Suited For This Reaction

Abstract

Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au-12 Nanoclusters - DTU Orbit (21/04/14) Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au-12 Nanoclusters - DTU Orbit (21/04/14) Grabow, Lars; Larsen, Britt Hvolbæk; Falsig, Hanne; Nørskov, Jens Kehlet / Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au-12 Nanoclusters. In: Topics in Catalysis, Vol. 55, No. 5-6, 2012, p. 336-344. Publication: Research - peer-review › Journal article – Annual report year: 2012

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