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40 CHAPTER2. COMPUTATIONALMETHODS Too strong Too weak binding binding Figure 2.3: Illustration of the Sabatier principle for the case of the ClER via a Cl* adsorbate. The optimal catalyst is the one with the Cl adsorption energy (∆ECl*) indicated by the dashed line. of O, on the CUS of rutile oxides. It is seen that there exist linear scaling re- lationships between the descriptor ∆E(Oc) and the adsorption energies of other adsorbates. The existence of such scaling relationships has been found for several different reactions (including OER on several oxides[107, 195] and ClER[108] on rutile oxides), and make it possible to describe the activity for a certain reaction based only on a single descriptor. This is often done as in the study of Hansen et al. [108], by first modeling the stability of different surface intermediates as a function of experimental parameters (like pH, temperature, and electrode poten- tial) and constructing a general surface Pourbaix diagram (where the most stable surface intermediate under a certain set of conditions is assumed to be the domi- nating one on the surface) as a function of the descriptor, and then coupling this diagram with the precondition for activity based on the electrode potential that was discussed in the previous section. In this way, an overall volcano plot for both ClER and OER was constructed for rutile oxides (Figure 2.5). The volcano plot indicates the connection between a materials property that can be calculated using DFT (∆E(Oc)), and the electrocatalytic properties (activity and selectivity) of ru- tile oxides. This connection has been used in the present thesis to understand the electrocatalytic properties of doped TiO2.PDF Image | Studies of Electrode Processes in Industrial Electrosynthesis
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