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58 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 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 Sc 1.5 1.0 0.5 0.0 d1cus−2a,U−d1cus−2a,U=0,TiO2 / Sc 0.5 0.5 0.0 0.5 1.0 1.5 d1cus−2a,U−d1cus−2a,U=0,TiO2 / Figure 4.9: The distance parameter, d1cus−2a (the distance between the surface CUS cation and the cation in the next layer, see Figure 4.6a), plotted relative to that of pure TiO2, when the dopant atom occupies the active CUS site (left side) and when the dopant atom occupies the surface br site (right side). Note that the positive direction of the x axis is toward the left on the left side, and toward the right on the right side. 4.2.2.3 Results of the screening study The stability of dopants in the rutile structure is a key concern as it will determine whether the dopant-Ti arrangements considered here can be realized in practice. To quantify this aspect, structural changes based on the d1cus−2a (the distance between the CUS active site and the Ti cation in the next layer, see Figure 4.6a) have been calculated and are shown in Figure 4.9. Once more, it is seen that the stability of Hg and Cd as dopants in rutile TiO2 is limited. However, also Pb, Tl and Y as dopants occupying the CUS site, and Te as dopant occupying the bridge site display deviations from the rutile structure of more than 0.5 Å. Still, the majority of dopants display only minor deviations from the rutile structure, indicating that it should be possible to form structures with dopants in the sites we have considered. The adsorption energy results obtained from the screening are seen in Figure 4.10. Before discussing the results in detail, there are two important descriptor (∆E (Oc))PDF Image | Studies of Electrode Processes in Industrial Electrosynthesis
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