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60 CHAPTER4. RESULTSANDDISCUSSION Dopant as active site (1cus case) Te Se Bi Sb As Pb Sn Ge Tl In Ga Hg Cd Zn Au Ag Cu Pt Pd Ni Ir Rh Co Os Ru Fe Re Mn WW Mo Mo Cr Cr Ta Ta Nb Nb VV Hf Hf Zr Zr Ti Ti YY Sc Sc Ti as active site (1br case) Te Se Bi Sb As Pb Sn Ge Tl In Ga Hg Cd Zn Au Ag Cu Pt Pd Ni Ir Rh Co Os Ru Fe Re Mn 6543210110123456 ∆E(Oc ) / eV ∆E(Oc ) / eV Figure 4.10: The descriptor value for doped TiO2, when the dopant atom occupies the active CUS site (left) and when the dopant activates the Ti active site (the 1br case, right). The vertical lines correspond to (from left to right on the left-hand side, and from right to left on the right-hand side) the descriptor value for pure TiO2 (thin green), the optimal descriptor value for ClER selectivity and activity (thick red), the descriptor value for maximum OER activity (thick blue) and the descriptor value for pure RuO2 (black). The positive direction of the x axis is toward the left on the left side, and toward the right on the right side.PDF Image | Studies of Electrode Processes in Industrial Electrosynthesis
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