Angstrom-Scale Confinement Activates O2 via Spin and Charge Reconfiguration

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Abstract
First-principles calculations show that angstrom-scale slit confinement alone activates O2 via the coupled spin, charge, and bonding reconfiguration. Across electronically distinct walls (graphene, h-BN, and g-C3N4), reducing the gap drives a stepwise evolution from triplet O2 to superoxide-like and spin-quenched peroxo-like states, followed by O–O scission and surface chemisorption. A pressure-gap relation exhibits a sharp signature at the crossover, suggesting the confinement-driven generation of reactive oxygen species without dopants, photons, or external fields.
Funding Information
  • National Natural Science Foundation of China (NSFC) (22494711)
  • Division of Chemical, Bioengineering, Environmental, and Transport Systems (2422927)

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