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Simulated O—H bond length of H2O and the energy barrier for converting H2O to ·OH on the surface of TiO2 (anatase (101) face). a) O—H bond under the influence of Ti4+. b) O—H bond under the influence of Ti3+. c) Energy barrier of H2O radiolysis under the influence of Ti4+. d) Energy barrier of H2O radiolysis under the influence of Ti3+.
