articleJournal of the American Chemical SocietyJan 17, 2025HYBRID OA

Molecular Strain Accelerates Electron Transfer for Enhanced Oxygen Reduction

CBCharles B. MusgraveJSJianjun SuPXPei XiongYMYun Mi SongLHLibei Huang

California Institute of Technology · City University of Hong Kong · +5 more institutions

PubMed
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Abstract

Fe–N–C materials are emerging catalysts for replacing precious platinum in the oxygen reduction reaction (ORR) for renewable energy conversion. However, their potential is hindered by sluggish ORR kinetics, leading to a high overpotential and impeding efficient energy conversion. Using iron phthalocyanine (FePc) as a model catalyst, we elucidate how the local strain can enhance the ORR performance of Fe–N–Cs. We use density functional theory to predict the reaction mechanism for the four-electron reduction of oxygen to water. Several key differences between the reaction mechanisms for curved and flat FePc suggest that molecular strain accelerates the reductive desorption of *OH by decreasing the energy barrier…

Citation impact

44
total citations
FWCI
12.38
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100%
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44
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Authors

15

Topics & keywords

Topics
Keywords
  • Chemistry
  • Reduction (mathematics)
  • Electron transfer
  • Strain (injury)
  • Oxygen
  • Photochemistry
  • Organic chemistry
UN Sustainable Development Goals
  • Affordable and clean energy
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