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

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.

Identifier
Source https://archive.materialscloud.org/record/2024.110
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2269
Provenance
Creator Zhang, Wei; Wu, Zhijun; Sheng, Yin-xiao; Sun, Fu-li; Chen, Wen-xian; Zhuang, Gui-lin
Publisher Materials Cloud
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering