High-throughput calculations of catalytic properties of bimetallic alloy surfaces


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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Mamun, Osman</dc:creator>
  <dc:creator>Winther, Kirsten</dc:creator>
  <dc:creator>Boes, Jacob</dc:creator>
  <dc:creator>Bligaard, Thomas</dc:creator>
  <dc:date>2019-05-01</dc:date>
  <dc:description>We present a large dataset of adsorption of H, C, N, O and S onto more than 2,000 metallic and bimetallic alloy surfaces, consisting of approximately 90,000 DFT calculations performed in Quantum Espresso. The alloys are constructed from all possible combinations of 37 metals into AB and A3B stoichiometries, in the L1_0 and L1_2 structures respectively, where the 37 metals in the A1 structure are included as well. Slabs are cleaved along the 111 facet for A1 and L1_2 and along the 101 facet for L1_0, and all possible adsorption sites are sampled. In addition to the monoatomic adsorbates, adsorption of CH, CH2, CH3, NH, NH2, OH, H2O and SH  is sampled for a smaller subset of alloys.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2019.0015/v1</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:2019.0015/v1</dc:identifier>
  <dc:identifier>mcid:2019.0015/v1</dc:identifier>
  <dc:identifier>oai:materialscloud.org:117</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>DFT</dc:subject>
  <dc:subject>Heterogeneous catalysis</dc:subject>
  <dc:subject>Chemisorption</dc:subject>
  <dc:subject>surfaces</dc:subject>
  <dc:title>High-throughput calculations of catalytic properties of bimetallic alloy surfaces</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>