New publication in Surface Science on data sharing

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In this perspective we illustrate how we use org-mode to prepare manuscripts and supporting information files that are rich in data, and that make it easy to share the code we use for our analysis. We use the supporting information file from boes-2015-core-cu to show examples of how to extract the data, and reuse it in new analyses. This approach works for both computational and experimental data. You can see the manuscript I submitted here: ss-manuscript-2015-05-07.zip , and the org file that generated it here: ss-manuscript.org . The references from the manuscript are contained here ss-manuscript.bib

http://www.sciencedirect.com/science/article/pii/S0039602815001326

@article{kitchin-2015-data-surfac-scien,
  author =       "John R. Kitchin",
  title =        {Data Sharing in Surface Science},
  journal =      "Surface Science ",
  number =       0,
  pages =        " - ",
  year =         2015,
  doi =          {10.1016/j.susc.2015.05.007},
  url =
                  "http://www.sciencedirect.com/science/article/pii/S0039602815001326",
  issn =         "0039-6028",
  keywords =     "Data sharing ",
}

Bibliography

Copyright (C) 2015 by John Kitchin. See the License for information about copying.

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New publication in J. Phys. Chem. C

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In this paper we show that the electrolyte can modify the reactivity of nickel hydroxide based electrodes for electrochemical water oxidation. There are two effects that are important: 1) Fe-impurities, and 2) the identify of the electrolyte cation. Fe-impurities are known to promote water oxidation. We found that a LiOH electrolyte can suppress the oxygen evolution reaction, which is also known from the battery literature. KOH and CsOH are the best electrolytes for the OER on nickel hydroxide based electrodes.

"Alkaline Electrolyte and Fe Impurity Effects on the Performance and Active-phase Structure of NiOOH Thin Films for OER Catalysis Applications"

http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b02458

@article{michael-2015-alkal-elect,
  author =       {Michael, John and Demeter, Ethan L and Illes, Steven M. and
                  Fan, Qingqi and Boes, Jacob R. and Kitchin, John R.},
  title =        {Alkaline Electrolyte and Fe Impurity Effects on the
                  Performance and Active-Phase Structure of NiOOH Thin Films for
                  OER Catalysis Applications},
  journal =      {The Journal of Physical Chemistry C},
  volume =       0,
  number =       {ja},
  pages =        {null},
  year =         2015,
  doi =          {10.1021/acs.jpcc.5b02458},
  url =          { https://doi.org/10.1021/acs.jpcc.5b02458 },
  eprint =       { https://doi.org/10.1021/acs.jpcc.5b02458 },
}

Copyright (C) 2015 by John Kitchin. See the License for information about copying.

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New publication in ACS Catalysis on composition dependent alloy electronic structure

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In this collaborative paper we map out the electronic structure of a Cu-Pd alloy across composition space, and then correlate that electronic structure with the reactivity of the alloy. We experimentally measure the average energy of the filled valence band, and show it is similar to the calculated d-band center. We then show how those measured electronic structure properties correlate with the H2\D2 exchange kinetics. The combination of experiments on composition spread alloy films (CSAF) and theory provides an integrated understanding of alloy reactivity in this system.

@article{gumuslu-2015-correl-elect,
  author =       {G. Gumuslu and P. Kondratyuk and J. R. Boes and B. Morreale
                  and J. B. Miller and J. R. Kitchin and A. J. Gellman},
  title =        {Correlation of Electronic Structure With Catalytic Activity:
                  \ce{H2}-\ce{D2} Exchange Across \ce{Cu_{x}Pd_{1-x} Composition
                  Space},
  journal =      {ACS Catalysis},
  volume =       {5},
  pages =        {3137-3147},
  year =         2015,
  doi =          {10.1021/cs501586t},
  url =          {https://doi.org/10.1021/cs501586t},
  date_added =   {Fri Apr 24 14:47:29 2015},
}

Copyright (C) 2015 by John Kitchin. See the License for information about copying.

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New publication in J. Chem. Physics on calculating oxide properties with DFT+U

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In this paper we demonstrate a novel method to use linear response DFT+U in a thermodynamic cycle to more accurately calculate metal oxide properties such as band gaps and reaction energies. This was a collaborative paper with ExxonMobil. Congratulations Zhongnan!

@article{xu-2015-accur-u,
  author =       "Xu, Zhongnan and Joshi, Yogesh V. and Raman, Sumathy and
                  Kitchin, John R.",
  title =        {Accurate Electronic and Chemical Properties of 3d Transition
                  Metal Oxides Using a Calculated Linear Response U and a DFT +
                  U(V) Method},
  journal =      "The Journal of Chemical Physics",
  volume =       142,
  number =       14,
  pages =        144701,
  year =         2015,
  doi =          {10.1063/1.4916823},
  url =
                  "http://scitation.aip.org/content/aip/journal/jcp/142/14/10.1063/1.4916823",
  eid =          144701,
}

Copyright (C) 2015 by John Kitchin. See the License for information about copying.

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New publication in ACS Catalysis on alloy reactivity across composition space

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In this new paper we present a method to estimate the reactivity of an alloy surface with a distribution of active sites across composition space. We use hydrogen-deuterium exchange as the probe reaction, and compare our results to experiments from the Gellman group. Congratulations Jake!

@article{boes-2014-estim-bulk,
  author =       {Jacob R. Boes and Gamze Gumuslu and James B. Miller
                  and Andrew J. Gellman and John R. Kitchin},
  title =        {Estimating Bulk Composition Dependent H$_2$
                  Adsorption Energies on Cu$_x$Pd$_{1-x}$ Alloy (111)
                  Surfaces},
  journal =      {ACS Catalysis},
  volume =       0,
  number =       {ja},
  pages =        {null},
  year =         2014,
  doi =          {10.1021/cs501585k},
  url =          { https://doi.org/10.1021/cs501585k },
  eprint =       { https://doi.org/10.1021/cs501585k },
}

Copyright (C) 2014 by John Kitchin. See the License for information about copying.

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