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This study investigates the adsorption and reactions of H2O2 on TiO2 anatase (101) and rutile (110) surfaces by first‐principles calculations based on the density functional theory in conjunction with the projected augmented wave approach, using PW91, PBE, and revPBE functionals. Adsorption mechanisms of H2O2 and its fragments on both surfaces are analyzed. It is found that H2O2, H2O, and HO preferentially...
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