Directing CO₂ electroreduction pathways for selective C₂ product formation using single-site doped Cu catalysts

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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>Li, Zhengyuan</dc:creator>
  <dc:creator>Wang, Peng</dc:creator>
  <dc:creator>Lyu, Xiang</dc:creator>
  <dc:creator>Kondapalli, Vamsi Krishna Reddy</dc:creator>
  <dc:creator>Xiang, Shuting</dc:creator>
  <dc:creator>Jimenez, Juan D.</dc:creator>
  <dc:creator>Ma, Lu</dc:creator>
  <dc:creator>Ito, Takeshi</dc:creator>
  <dc:creator>Zhang, Tianyu</dc:creator>
  <dc:creator>Raj, Jithu</dc:creator>
  <dc:creator>Fang, Yanbo</dc:creator>
  <dc:creator>Bai, Yaocai</dc:creator>
  <dc:creator>Li, Jianlin</dc:creator>
  <dc:creator>Serov, Alexey</dc:creator>
  <dc:creator>Shanov, Vesselin</dc:creator>
  <dc:creator>Frenkel, Anatoly I.</dc:creator>
  <dc:creator>Senanayake, Sanjaya D.</dc:creator>
  <dc:creator>Shize, Yang</dc:creator>
  <dc:creator>Senftle, Thomas</dc:creator>
  <dc:creator>Wu, Jingjie</dc:creator>
  <dc:date>2023-11-30</dc:date>
  <dc:description>This dataset includes all the atomic coordinates of the optimized computational models from electronic structure calculations reported in the manuscript. In this work, we highlight that single-site noble metal dopants on the Cu surface can influence C–O bond dissociation in a key selectivity-determining intermediate (e.g., oxygen-bound *CH₂CHO), which in turn direct the post-C–C coupling pathways to ethylene versus ethanol. Combining theoretical and experimental analyses, we demonstrate that the favorability of C–O bond scission is controlled by the oxygen affinity of the metal dopant on the Cu catalyst. We find that the selectivity ratio of ethylene-to-ethanol displays a volcano relationship with respect to the oxygen binding strength on the doped surfaces.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2023.186</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:4b-cf</dc:identifier>
  <dc:identifier>mcid:2023.186</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1999</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>CO2 electroreduction</dc:subject>
  <dc:subject>Single-site doped catalysts</dc:subject>
  <dc:subject>Selectivity</dc:subject>
  <dc:title>Directing CO₂ electroreduction pathways for selective C₂ product formation using single-site doped Cu catalysts</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>