Dual activation and C-C coupling on single atom catalyst for CO₂ photoreduction

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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>Sun, Fu-li</dc:creator>
  <dc:creator>Lin, Cun-biao</dc:creator>
  <dc:creator>Zhang, Wei</dc:creator>
  <dc:creator>Chen, Qing</dc:creator>
  <dc:creator>Chen, Wen-xian</dc:creator>
  <dc:creator>Li, Xiao-nian</dc:creator>
  <dc:creator>Zhuang, Gui-lin</dc:creator>
  <dc:date>2023-11-20</dc:date>
  <dc:description>An excellent single-atomic photocatalyst, Ti@C₄N₃, is theoretically found to effectively convert CO₂ to C₂H₆ by density functional theory (DFT) calculations and non-adiabatic molecular dynamics (NAMD) simulations. The Ti@C₄N₃ photocatalyst has remarkable stability both thermally, chemically, and mechanically. Electronically, it has strong absorption properties, suitable band positions, and a long photogenerated electron lifetime, allowing photogenerated electrons to migrate to the surface. Notably, the high-valence active site effectively activates two CO₂ through dual activation: Under light irradiation, the weakly adsorbed CO₂ undergoes photo-induced activation by the photoelectron of conduction band minimum (CBM); without light, the high Lewis acidity of the Ti site induces CO₂ activation through back-donating π-bond. Contrast simulation results uncovered that dual activation of CO₂ is attributed to the thermal and photonic synergy. Furthermore, two activated CO₂ species under light easily couple to form oxalate with the barrier of 0.19 eV, and further reduced to C₂H₆ with a low activation energy of 1.09 eV.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2023.178</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:hd-qb</dc:identifier>
  <dc:identifier>mcid:2023.178</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1983</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>dual activation</dc:subject>
  <dc:subject>CO2 photoreduction</dc:subject>
  <dc:subject>single-atom catalyst</dc:subject>
  <dc:subject>C-C coupling</dc:subject>
  <dc:title>Dual activation and C-C coupling on single atom catalyst for CO₂ photoreduction</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>