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82 CHAPTER5. CONCLUSIONSANDRECOMMENDATIONS When it comes to experimental studies, the main recommendation is that our predictions[16, 17] regarding the selectivity and activity of doped TiO2 should be tested in practice. For verification of the theoretical results, tests using the model electrodes indicated in Karlsson et al. [16] should be made, while the predictions resulting from computational screening[17] could serve as inspiration for studies of other dopants in TiO2, including dopants that appear never to have been studied for the purpose of ClER or OER electrolysis. Although the present thesis has had a main focus on ab initio modeling tools that have come into general use only recently, it cannot be said that the experimen- tal tools that are available are the same today as they were almost 50 years ago, when the DSA was introduced. In particular, the automatization of laboratory equipment that is now becoming standard allows for experiments, such as might be exemplified by those in our study[14], where changes in both liquid phase and gas phase are measured with high accuracy and time resolution. Furthermore, in studies of electrodes, attempts should be made to separate apparent kinetics from true electronic effects, e.g. normalizing the apparent current density by the electrochemically active surface area[15, 271]. This is unfortunately not the rule even today. The possibility of using in-situ methods to study changes on elec- trode surfaces, as done in the study of Sanchez Casalongue et al. [20], should also be explored further. New insight can also be gained from the rapid devel- opment of X-ray spectroscopic methods that has occurred only during the last two decades[181, 272]. The combination of such spectroscopic studies, giving insight into the atomic-level structure of oxides, with electrochemical studies, is well exemplified by the study of Sanchez Casalongue et al. [20] and of Krtil and Rossmeisl with co-workers[273–275] (although we have questioned some of their conclusions[17]). It is regrettable that such an approach was not assumed in our study on Co-doped DSA[15], as more interesting results regarding the possible electronic effects of Co-doping in DSA and RuO2[273–275] might have been ob- tained. Finally, it should be stressed that much can be gained by combining ex- perimental studies with ab initio simulations, as it is difficult to draw detailed conclusions from e.g. experimental XPS results[51] without the direct connection between structure and e.g. XPS shifts that computational modeling can supply[19]. Lastly, some recommendations for further work specifically focused on the chlo- rate process will also be made. In general, the overall goal can be said to be to improve the understanding of the reactions that occur in the process, i.e. the chlorate formation reaction itself and homogeneous and possibly heterogeneous decomposition of hypochlorites to form oxygen. Detailed knowledge about these reactions is presently based mainly on experiments under conditions that differ from those of the actual process. Future studies should attempt to work under conditions close to the industrial ones. Such work is important especially when it comes to the effects of electrolyte contamination, as it seems that very few studies of chlorate formation catalysis or hypochlorite decomposition (to form oxygen)PDF Image | Studies of Electrode Processes in Industrial Electrosynthesis
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