New Publication in International Journal of Greenhouse Gas Control

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We have published a new paper on CO2 capture in aqueous amino acid solvents! In this collaborative effort with the Anna Research group and NETL, we show that potassium lysinate solvents show potential for CO2 capture applications using a microfluidic characterization device and a continuously stirred tank reactor. We also examined the aqueous potassium salts of glycine, taurine and proline. Raman spectroscopy was used to characterize the speciation of CO2 in the solvent. Congratulations Alex!

@article{hallenbeck-2015-compar-co2,
  author =       "Alexander P. Hallenbeck and Adefemi Egbebi and Kevin P. Resnik
                  and David Hopkinson and Shelley L. Anna and John R. Kitchin",
  title =        {Comparative Microfluidic Screening of Amino Acid Salt
                  Solutions for Post-Combustion \ce{CO2} Capture},
  journal =      "International Journal of Greenhouse Gas Control ",
  volume =       43,
  pages =        "189 - 197",
  year =         2015,
  doi =          {10.1016/j.ijggc.2015.10.026},
  url =
                  "http://www.sciencedirect.com/science/article/pii/S1750583615301134",
  issn =         "1750-5836",
}

See it here: http://www.sciencedirect.com/science/article/pii/S1750583615301134

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

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Publication in PCCP on oxide polymorph reactivty

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We have a new publication in Phys. Chem. Chem. Phys. on the reactivity of different oxide polymorphs. In this work we examine the reactivity of some common BO2 oxide polymorphs for Ru, Rh, Pt and Ir oxides. These are all normally rutile formers, but it may be possible to synthesize them in other polymorphs as epitaxial films, or under pressure. We examined how the reactivity of the polymorphs would differ from that of the most stable phase, and the impact of those changes on the oxygen evolution reaction. We predict that the reactivity may be improved in some cases. Congratulations Zhongnan!

http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP04840K#!divAbstract

@article{xu-2015-tunin-oxide,
  author =       "Xu, Zhongnan and Kitchin, John R",
  title =        {Tuning Oxide Activity Through Modification of the Crystal and
                  Electronic Structure: From Strain To Potential Polymorphs},
  journal =      "Phys. Chem. Chem. Phys.",
  year =         2015,
  doi =          "10.1039/C5CP04840K",
  url =          "https://doi.org/10.1039/C5CP04840K",
  publisher =    "The Royal Society of Chemistry",
  abstract =     "Discovering new materials with tailored chemical properties is
                  vital for advancing key technologies in catalysis and energy
                  conversion. One strategy is the modification of a material{'}s
                  crystal structure{,} and new methods allow for the synthesis
                  and stabilization of potential materials in a range of crystal
                  polymorph structures. We assess the potential reactivity of
                  four metastable oxide polymorphs of MO2 (M=Ru{,} Rh{,} Pt{,}
                  Ir) transition metal oxides. In spite of the similar local
                  geometry and coordination between atoms in the metastable
                  polymorphic and stable rutile structure{,} we find that
                  polymorph reactivities cannot be explained by strain alone and
                  offer tunable reactivity and increased stability.
                  Atom-projected density of states reveals that the unique
                  reactivity of polymorphs are caused by a redistribution of
                  energy levels of the t2g-states. This structure-activity
                  relationship is induced by slight distortions to the M-O bonds
                  in polymorphic structures and is unattainable by strain. We
                  predict columbite IrO2 to be more active than rutile IrO2 for
                  oxygen evolution",
}

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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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.

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Altmetrics meet my publications

| categories: publication, bibliometric | tags:

Altmetrics is an alternative to simple citation counts of articles. Altmetrics looks at how your papers are mentioned in Tweets, google+, blog posts, news, how many Mendeley users have the article, etc… They are partnering with publishers to provide additional metrics on your papers.

You can put some Altmetric badges on your papers so you can see how they are doing. In this post, we scrape out my papers from my orcid page, and add Altmetric badges to them. This is basically just a little snippet of html code that will put the Altmetric donut in the citation, which has some information about the number of times each paper is tweeted, etc…

So, here is a python script that will print some html results. We print each title with the Altmetric donut, and we add a Scopus Cited by count for each paper.

import requests
import json

resp = requests.get("http://pub.orcid.org/0000-0003-2625-9232/orcid-works",
                    headers={'Accept':'application/orcid+json'})
results = resp.json()

data = []
TITLES, DOIs = [], []

badge = "<div data-badge-type='medium-donut' class='altmetric-embed' data-badge-details='right' data-doi='{doi}'></div>"
scopus_cite = "<img src=\"http://api.elsevier.com/content/abstract/citation-count?doi={doi}&amp;httpAccept=image/jpeg&amp;apiKey=5cd06d8a7df3de986bf3d0cd9971a47c\">"
html = '<a href="https://doi.org/{doi}">{title}</a>'

print '<ol>'
for i, result in enumerate( results['orcid-profile']['orcid-activities']
                            ['orcid-works']['orcid-work']):
    title = str(result['work-title']['title']['value'].encode('utf-8'))
    doi = 'None'

    for x in result.get('work-external-identifiers', []):
        for eid in result['work-external-identifiers']['work-external-identifier']:
            if eid['work-external-identifier-type'] == 'DOI':
                doi = str(eid['work-external-identifier-id']['value'].encode('utf-8'))

    # AIP journals tend to have a \n in the DOI, and the doi is the second line. we get
    # that here.
    if len(doi.split('\n')) == 2:
        doi = doi.split('\n')[1]

    pub_date = result.get('publication-date', None)
    if pub_date:
        year = pub_date.get('year', None).get('value').encode('utf-8')
    else:
        year = 'Unknown'

    # Try to minimize duplicate entries that are found
    dup = False
    if title.lower() in TITLES:
        dup = True
    if (doi != 'None'
        and doi.lower() in DOIs):
        dup = True

    if not dup and doi != 'None':
        # truncate title to first 50 characters
        print('<li>' + html.format(doi=doi, title=title)
              + badge.format(doi=doi) + scopus_cite.format(doi=doi)
              + '</li>\n')

    TITLES.append(title.lower())
    DOIs.append(doi.lower())

print '</ol>'

It is a little humbling to see these results! The Altmetric data shows a very different dimension than the citation metrics. It is hard to tell what impact these will have, but they give you another view of who is talking about your work.

  1. A Linear Response DFT+ U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides
  2. Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides
  3. Core level shifts in Cu–Pd alloys as a function of bulk composition and structure
  4. Estimating bulk-composition-dependent H2 adsorption energies on CuxPd1- x alloy (111) surfaces
  5. Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals
  6. Relating the electronic structure and reactivity of the 3d transition metal monoxide surfaces
  7. Electrocatalytic Oxygen Evolution with an Immobilized TAML Activator
  8. Identifying Potential BO 2 Oxide Polymorphs for Epitaxial Growth Candidates
  9. Simulating temperature programmed desorption of oxygen on Pt(111) using DFT derived coverage dependent desorption barriers
  10. Probing the effect of electron donation on CO2 absorbing 1,2,3-triazolide ionic liquids
  11. Effects of concentration, crystal structure, magnetism, and electronic structure method on first-principles oxygen vacancy formation energy trends in perovskites
  12. Effects of O 2 and SO 2 on the Capture Capacity of a Primary-Amine Based Polymeric CO 2 Sorbent
  13. Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study
  14. Comparisons of amine solvents for post-combustion CO2 capture: A multi-objective analysis approach
  15. Chemical and Molecular Descriptors for the Reactivity of Amines with CO 2
  16. Spectroscopic Characterization of Mixed Fe–Ni Oxide Electrocatalysts for the Oxygen Evolution Reaction in Alkaline Electrolytes
  17. Modeling Coverage Dependence in Surface Reaction Networks
  18. The outlook for improved carbon capture technology
  19. Structure and Relative Thermal Stability of Mesoporous (La,Sr)MnO3 Powders Prepared Using Evaporation-Induced Self-Assembly Methods
  20. Preface: Trends in computational catalysis
  21. Evaluation of a Primary Amine-Functionalized Ion-Exchange Resin for CO2 Capture
  22. Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces
  23. Coverage dependent adsorption properties of atomic adsorbates on late transition metal surfaces
  24. Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
  25. Preparation of Mesoporous La 0.8Sr 0.2MnO 3 infiltrated coatings in porous SOFC cathodes using evaporation-induced self-assembly methods
  26. Identification of sulfur-tolerant bimetallic surfaces using dft parametrized models and atomistic thermodynamics
  27. Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites
  28. Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc(111) surfaces
  29. CO2 Adsorption on Supported Molecular Amidine Systems on Activated Carbon
  30. Separation of CO2 from flue gas using electrochemical cells
  31. New solid-state table: estimating d-band characteristics for transition metal atoms
  32. Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces
  33. Electrochemical concentration of carbon dioxide from an oxygen/carbon dioxide containing gas stream
  34. Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces
  35. Sulphur poisoning of water-gas shift catalysts: Site blocking and electronic structure modification
  36. Step decoration of chiral metal surfaces
  37. Relating the coverage dependence of oxygen adsorption on Au and Pt fcc(111) surfaces through adsorbate-induced surface electronic structure effects
  38. Hydrogen Dissociation and Spillover on Individual Isolated Palladium Atoms
  39. Correlations in coverage-dependent atomic adsorption energies on Pd(111)
  40. Atomistic thermodynamics study of the adsorption and the effects of water-gas shift reactants on Cu catalysts under reaction conditions
  41. Rotational isomeric state theory applied to the stiffness prediction of an anion polymer electrolyte membrane
  42. Density functional theory studies of alloys in heterogeneous catalysis
  43. Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres
  44. Response to "comment on 'Trends in the exchange current for hydrogen evolution' J. Electrochem. Soc., 152, J23 (2005) "
  45. Trends in the exchange current for hydrogen evolution
  46. Trends in the chemical properties of early transition metal carbide surfaces: A density functional study
  47. Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces
  48. Origin of the overpotential for oxygen reduction at a fuel-cell cathode
  49. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals
  50. Elucidation of the active surface and origin of the weak metal-hydrogen bond on Ni/Pt(111) bimetallic surfaces: a surface science and density functional theory study
  51. A four-point probe correlation of oxygen sensitivity to changes in surface resistivity of TiO2(001) and Pd-modified TiO2(001)
  52. A comparison of gold and molybdenum nanoparticles on TiO2(110) 1 x 2 reconstructed single crystal surfaces
  53. H3PW12O40-functionalized tip for scanning tunneling microscopy
  54. Preparation and Characterization of a Bis-Semiquinone: a Bidentate Dianion Biradical

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

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New publication in ACS Catalysis on data sharing practices

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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

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

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