Scaling relations and dynamical predictiveness of electric dipole strength on 2e- ORR catalytic property

Dublin Core Export

<?xml version='1.0' encoding='utf-8'?>
<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>Zhang, Wei</dc:creator>
  <dc:creator>Wu, Zhijun</dc:creator>
  <dc:creator>Sheng, Yin-xiao</dc:creator>
  <dc:creator>Sun, Fu-li</dc:creator>
  <dc:creator>Chen, Wen-xian</dc:creator>
  <dc:creator>Zhuang, Gui-lin</dc:creator>
  <dc:date>2024-07-23</dc:date>
  <dc:description>Efficient O₂ reduction to H₂O₂, vital for energy conversion and environmental cleanup, relies on precise control of heterogeneous catalysts interacting with reaction species. Through high-throughput density functional theory calculations, consisting of 369 single atom catalysts, we identified the polarized descriptor (electric dipole strength) on two-dimensional carbon materials, revealing insights into the catalytic effect of support polarization. Surprisingly, this descriptor exhibits advanced scaling relationships towards H₂O₂ synthesis, incorporating factors such as active metals, coordination environments, and surface curvatures, highlighting its widespread significance. Furthermore, it demonstrates reliable predictability for O₂ adsorption in dynamic water environments, with optimal reactivity observed within the range of -1.40 to -1.00 e·Å, as confirmed by dynamic and static simulations of the 2e- pathway of O₂ reduction. In essence, these findings offer valuable insights for the rational design of electrocatalysts tailored for selective O₂ reduction.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2024.110</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:kj-td</dc:identifier>
  <dc:identifier>mcid:2024.110</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2269</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>Support polarization</dc:subject>
  <dc:subject>Density functional theory calculations</dc:subject>
  <dc:subject>Oxygen reduction reaction</dc:subject>
  <dc:subject>Electric dipole strength</dc:subject>
  <dc:title>Scaling relations and dynamical predictiveness of electric dipole strength on 2e- ORR catalytic property</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>