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4.2. SELECTIVITY BETWEEN CL2 AND O2 57 5 4 3 2 1 0 1 U = 2 eV on Ti U = 2 eV on Ti and dopant U = 2 eV on dopant Without U dopant in 1br Figure 4.8: The effect of Hubbard U on the distance between the Ti cations in 1cus and 2a (see Figure 4.6a). The distance parameter, d1cus−2a, is plotted relative to that of pure TiO2 and without an applied U , indicating deviation from the rutile surface structure. For most dopants, the relaxed structure is still rutile-like. Significant systematic deviations (not depending on the chosen U ) are clear for Hg. Significant deviations are seen also for Cd when a U value is applied on the Cd dopant or when no U value is used. For Zn and In, deviations are clear when a U value is applied on the dopant. Ag, Au, Bi, and Te display lesser deviations regardless of U . Sc Y Ti Zr Hf V Nb Ta Cr Mo W Mn Re Fe Ru Os Co Rh Ir Ni Pd Pt Cu Ag Au Zn Cd Hg Ga In Tl Ge Sn Pb As Sb Bi Se Te d1cus−2a,U−d1cus−2a,U=0,TiO2 /PDF Image | Studies of Electrode Processes in Industrial Electrosynthesis
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