2026-06-24T03:41:25Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:2269 2024-07-23T09:54:20Z openaire_data community-mcarchive

Zhuang, Gui-lin Zhang, Wei Wu, Zhijun Sheng, Yin-xiao Sun, Fu-li Chen, Wen-xian Zhuang, Gui-lin 2024-07-23 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. application/zip text/plain text/markdown https://doi.org/10.24435/materialscloud:kj-td oai:materialscloud.org:2269 mcid:2024.110 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:kj-24 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Support polarization Density functional theory calculations Oxygen reduction reaction Electric dipole strength Scaling relations and dynamical predictiveness of electric dipole strength on 2e- ORR catalytic property info:eu-repo/semantics/other