New publication in ACS Catalysis

Posted June 29, 2016 at 12:50 PM | categories: news, publication | tags:

Updated June 29, 2016 at 12:51 PM

DFT calculations are not exact, and the uncertainties in a calculation can impact conclusions you draw from the results. In this work, we quantify the uncertainty in the adsorption energies on Pt(111) and (100) of oxygenated intermediates relevant to the oxygen reduction reaction mechanism. We then propagate these uncertainties to the volcano plot of activity that results from them, and show how this approach helps inform us about the reliability of the predicted trends. 

@article{deshpande16_quant_uncer_activ_volcan_relat,
  author =       {Siddharth Deshpande and John R. Kitchin and Venkatasubramanian
                  Viswanathan },
  title =        {Quantifying Uncertainty in Activity Volcano Relationships for
                  Oxygen Reduction Reaction},
  journal =      {ACS Catalysis},
  volume =       0,
  number =       {ja},
  pages =        {null},
  year =         2016,
  doi =          {10.1021/acscatal.6b00509},
  URL =          { https://doi.org/10.1021/acscatal.6b00509 },
  eprint =       { https://doi.org/10.1021/acscatal.6b00509 },
}

Copyright (C) 2016 by John Kitchin. See the License for information about copying.

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