Predicting the relative stability of oxide polymorphs is critical to predicting which structures are likely to be experimentally observed. The energetics of TiO₂ polymorphs are particularly challenging because the energies of the different polymorphs are relatively close together. Consequently, one predicts different relative stabilities using different exchange correlation functionals with DFT. In this paper, we show that DFT+U is able to give experimentally consistent relative orderings for the GGA functionals, and that linear response U can be used to predict a reasonable value of U. Hybrid functionals can also do this for some ranges of the exact exchange fraction, but there is not yet a method to calculate from first-principles the amount of exact exchange required to achieve that. Notably, the U-values are pseudopotential and functional dependent.

This paper is open-access.

@article{curnan-2015-inves-energ,
  author =       {Matthew Curnan and John R. Kitchin},
  title =        {Investigating the Energetic Ordering of Stable and Metastable
                  TiO$_2$ Polymorphs Using DFT+U and Hybrid Functionals},
  journal =      {The Journal of Physical Chemistry C},
  volume =       0,
  number =       {},
  pages =        {},
  year =         2015,
  doi =          {10.1021/acs.jpcc.5b05338},
  url =          { https://doi.org/10.1021/acs.jpcc.5b05338 },
  eprint =       { https://doi.org/10.1021/acs.jpcc.5b05338 },
}

http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b05338

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

org-mode source

Org-mode version = 8.2.10

We had a new grant funded by NSF: UNS:Modeling Bulk Composition Dependent Alloy Surface Properties Under Reaction Conditions.

Thanks NSF! Read more at http://www.nsf.gov/awardsearch/showAward?AWD_ID=1506770

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

org-mode source

Org-mode version = 8.2.10

In this perspective we show an example of data sharing practices we have developed. We use the supporting information file from boes-2015-estim-bulk to show how one can extract the data from our paper and reuse it for new purposes. We illustrate this for both computational and experimental data. We use org-mode for doing this, but we also show that data in the supporting information can be extracted using Python, and independently of Emacs, so that org-mode is not critical for people who do not use it.

@article{kitchin-2015-examp,
  author =       {Kitchin, John R.},
  title =        {Examples of Effective Data Sharing in Scientific Publishing},
  journal =      {ACS Catalysis},
  volume =       {5},
  number =       {6},
  pages =        {3894-3899},
  year =         2015,
  doi =          {10.1021/acscatal.5b00538},
  url =          { https://doi.org/10.1021/acscatal.5b00538 },
  eprint =       { https://doi.org/10.1021/acscatal.5b00538 },
}

The published version of this manuscript doesn't look exactly like the version I generated, for example, the output from the source blocks is missing. Hopefully that will make it into a supporting information file. Until then, you may be interested in the org file and version I submitted below.

Org source: acs-cat-manuscript.org

References: acs-cat-references.bib

Manuscript: acs-cat-manuscript-2015-05-07.zip

Bibliography

• [boes-2015-estim-bulk] Jacob Boes, Gamze Gumuslu, James Miller, Andrew, Gellman & John Kitchin, Estimating Bulk-Composition-Dependent \ceH2 Adsorption Energies on \ceCu_xPd_1-x Alloy (111) Surfaces, ACS Catalysis, 5, 1020-1026 (2015). link. doi.

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

org-mode source

Org-mode version = 8.2.10

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

• [boes-2015-core-cu] "Jacob Boes, Peter Kondratyuk, Chunrong Yin, James, Miller, Andrew Gellman & John Kitchin", Core Level Shifts in Cu-Pd Alloys As a Function of Bulk Composition and Structure, "Surface Science ", (0), - (2015). link. doi.

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

org-mode source

Org-mode version = 8.2.10

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.

org-mode source

Org-mode version = 8.2.10