New publication in ACS Catalysis on composition dependent alloy electronic structure

Posted April 24, 2015 at 03:41 PM | categories: publication, news | tags:

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

Posted April 08, 2015 at 11:18 AM | categories: publication, news | tags:

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,
}

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1000+ citations for fuel cell paper on the oxygen reduction reaction!

Posted March 30, 2015 at 08:02 PM | categories: news | tags:

Updated March 30, 2015 at 08:11 PM

This landmark paper norskov-2004-origin recently hit 1000+ citations! In this paper we lay out a framework using density functional theory to calculate the stabilities of intermediates in electrochemical processes such as fuel cells and electrolyzers. This was a very early use of electrochemical atomistic thermodynamics in which the electric potential and pH were both accounted for in the electrochemical reaction energies. We showed how the volcano plots frequently observed arise from trends in adsorption energies that are easily calculated. This paper also shows one of the earliest scaling relations between O and OH adsorption energies!

This paper came out shortly after I spent three months at DTU with Jens Nørskov when I was a PhD student. I still remember talking to him about the work that led to this paper one day at their regular afternoon department tea time. He suggested some DFT calculations that I knew how to do, and I went back to the office and worked on them the rest of the night. He wrote this amazing paper afterwards that has been cited over and over. Congratulations Jens! I am proud to have had a part in it. 

@article{norskov-2004-origin,
  author =       {N{\o}rskov, J. K. and Rossmeisl, J. and Logadottir, A. and
                  Lindqvist, L. and Kitchin, J. R. and Bligaard, T. and J{\'o}nsson,
                  H.},
  title =        {Origin of the overpotential for oxygen reduction at a
                  fuel-cell cathode},
  journal =      {Journal of Physical Chemistry B},
  year =         2004,
  volume =       108,
  pages =        {17886-17892},
  number =       46,
  doi =          {10.1021/jp047349j},
  url = {https://doi.org/10.1021/jp047349j},
  issn =         {1520-6106},
  type =         {Journal Article},
}

Bibliography

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

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New publication in Surface Science on alloy core level shifts

Posted March 03, 2015 at 07:18 PM | categories: news | tags:

In this collaborative paper with the Gellman group, we show an anomalous core-level shift in Cu-Pd alloys that corresponds to a composition-dependent alloy crystal structure. We use DFT to model the core level shifts. Congratulations Jake!

http://www.sciencedirect.com/science/article/pii/S0039602815000461 

@article{Boes2015,
  title =        "Core level shifts in Cu-Pd alloys as a function of bulk
                  composition and structure ",
  journal =      "Surface Science ",
  volume =       "",
  number =       "0",
  pages =        " - ",
  year =         "2015",
  note =         "",
  issn =         "0039-6028",
  doi =          "https://doi.org/10.1016/j.susc.2015.02.011",
  url =
                  "http://www.sciencedirect.com/science/article/pii/S0039602815000461",
  author =       "Jacob Boes and Peter Kondratyuk and Chunrong Yin and James
                  B. Miller and Andrew J. Gellman and John R. Kitchin",
}

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New publication on effects of Linear Response U on OER trends

Posted February 09, 2015 at 07:18 PM | categories: news | tags:

Updated March 03, 2015 at 07:27 PM

In this paper we explore the role DFT+U on oxygen evolution reactivity trends, and the role that linear response U can play in predicting these properties. Congratulations Zhongnan! 

@article{xu-2015-linear-respon,
  author = {Xu, Zhongnan and Rossmeisl, Jan and Kitchin, John R.},
  title = {A Linear Response {DFT}+{U} Study of Trends in the Oxygen
                  Evolution Activity of Transition Metal Rutile Dioxides},
  journal = {The Journal of Physical Chemistry C},
  volume = 0,
  number = 0,
  pages = {null},
  year = 2015,
  doi = {10.1021/jp511426q},
  url = { https://doi.org/10.1021/jp511426q },
  eprint = { https://doi.org/10.1021/jp511426q },
}

http://pubs.acs.org/doi/abs/10.1021/jp511426q

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

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