Figure Abstract (IMAGE)

Dalian Institute of Chemical Physics, Chinese Academy Sciences

Figure Abstract

Caption

Density functional theory calculations reveal how the α-Ag2WO4 (110) surface turns H2O2 and H2O into a burst of reactive oxygen species (ROS) — a ‘ROS storm’ — over energy barriers below 0.2 eV. Electronic states inside the band gap, present only at the surface, stabilize both closed-shell singlet oxygen and open-shell radicals. In the oxidation of dimethyl sulfide to sulfone, the radical •OOH route lowers the barrier of the rate-limiting step to 0.86 eV, versus 1.65 eV with singlet oxygen alone.

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Chinese Journal of Catalysis

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