Formic acid decomposition on Au catalysts: DFT, microkinetic modeling, and reaction kinetics experiments

@inproceedings{Singh2014FormicAD,
  title={Formic acid decomposition on Au catalysts: DFT, microkinetic modeling, and reaction kinetics experiments},
  author={Suyash Singh and Sha Li and Ronald Carrasquillo-Flores and Ana C. Alba-Rubio and James A. Dumesic and Manos Mavrikakis},
  year={2014}
}
A combined theoretical and experimental approach is presented that uses a comprehensive mean-field microkinetic model, reaction kinetics experiments, and scanning transmission electron microscopy imaging to unravel the reaction mechanism and provide insights into the nature of active sites for formic acid (HCOOH) decomposition on Au/SiC catalysts. All input parameters for the microkinetic model are derived from periodic, self-consistent, generalized gradient approximation (GGA-PW91) density… CONTINUE READING

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