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5.2. RECOMMENDATIONSFORFUTUREWORK 81 be made?” still remains to be answered. Here a combination of theoretical and experimental research is needed. I would also like to make some detailed recommendations for further theoretical work. First off, quantum chemical methods could be used to try to explore the chlorate formation mechanism, with an aim to e.g. try to examine the properties of the proposed “H2Cl2O2” intermediate. Using a detailed theoretical model for the chlorate formation mechanism, the possible catalytic effect of ions or solids might also be understood. However, the chlorate formation mechanism is likely a complicated multistep reaction[203, 265], so that computational methods that do not require human intervention to examine different reaction pathways[266] could aid the search. Continuing next to the computational screening of activity and selectivity of doped oxides, the next step would be to broaden the possible applicability of the ∆E(Oc) descriptor. It is possible that the same descriptor could be used to account also for formation of higher chlorine oxides (e.g. hypochlorite, chlorate and perchlorate), so that it might be possible to suggest electrodes that could be used for selective direct production of these chemicals. As an example, Viswanathan et al. [220] has suggested that rutile oxides with slightly higher ∆E(Oc) than those for optimal ClER could also be selective for H2O2 production. The other area that should be explored is a verification of the accuracy of the results. As has been described in some detail, the SIE in adsorption energy calculations on the DFT GGA level for mixed oxide systems is not straightforward to estimate, and more accurate methods such as RPA[267] (or improvements on the RPA[161, 211]) or QMC[212, 268, 269] might be needed to examine the accuracy of the results. GGA+U calculations are not likely to correct for the SIE without resulting in a worse description of other chemical properties. Regardless of whether GGA or GGA+U calculations are to be used for larger screening studies, usage of higher-level methods (e.g. RPA) for benchmarking is recommended. An area that also deserves more attention is the effect of hydration of the electrode surface on the activity trends that have been identified, although the studies of Rossmeisl et al. [107] and Siahrostami and Vojvodic [114] have shown that the effect should be small. Ab initio theoretical studies are limited by the availability of computational re- sources. For this reason, further attempts to use semi-empirical methods such as force fields are motivated. However, as is indicated by our attempt to fit a new force field for DSA[18], it is not necessarily simple to design a force field that can describe all desired properties. Further work on automatic fitting of force fields[130], to avoid the need for semi-manual fitting, is desired. As force-fields clearly have limitations, another avenue of work that might hold more promise is semi-empirical methods such as density-functional tight-binding (DFTB)[270]. The continual decrease in the cost of computational resources also means that the cost of using accurate methods (e.g. LDA or GGA-level DFT) that are too expen- sive for present-day studies of e.g. nanoparticles soon might become acceptable.PDF Image | Studies of Electrode Processes in Industrial Electrosynthesis
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