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We interpret this as a cancellation of error between the self-interaction error and the overbinding of the O2 molecule in semilocal functionals. Inclusion of a U term in the electron Hamiltonian offers a convenient way for obtaining more precise geometric and electronic configurations of the defective systems.The potential of CeO2 as an epoxidation catalyst is studied for the reaction of propylene with hydrogen peroxide (H2O2) by Fourier transform infrared (FTIR) spectroscopy and temperature programmed desorption (TPD). Adsorption and dec
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