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  • Title: Electronic structure and quantum dynamics of photoinitiated dissociation of O2 on rutile TiO2 nanocluster.
    Author: Dholabhai PP, Yu HG.
    Journal: J Chem Phys; 2013 May 21; 138(19):194705. PubMed ID: 23697428.
    Abstract:
    The adsorption and photoinitiated dissociation of molecular oxygen on reduced rutile TiO2 nanocluster have been studied using a hybrid density functional theory (DFT)/time-dependent DFT approach and a time-dependent wavepacket dynamics method. Results show that the most favorable state for O2 at the bridging row O-vacancy site of TiO2 is O2(2-) with an orientation parallel to the surface. We find that its dissociation in the electronic ground state involves a spin forbidden intersystem crossing, and therefore has a large barrier along the reaction pathway. However, time-dependent wavepacket calculations reveal that the photoinitiated O2 dissociation on TiO2 is very fast via a direct mechanism on the excited states. The lifetime of excited O2 molecules is predicted to be about 266 fs. Non-adiabatic effects among the singlet electronic states are found to play an important role in the O2 dissociation whereas the spin-orbit effect is negligible. In addition, adsorption of two O2 molecules at an O-vacancy site shows that the second O2 molecule can stabilize the system by about 0.22 eV.
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