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80 CHAPTER5. CONCLUSIONSANDRECOMMENDATIONS trocatalytic properties of TiO2 from optimal OER activity to optimal ClER activity and selectivity. We also attempted to fit a force field for rutile Ru-Ti mixed oxides[18]. While an improved interatomic potential for TiO2 and for the structure of the mixed oxide was found, the energetics of the force field when it comes to modeling the relative energies of different Ru-Ti arrangements were incorrect. Finally, in the papers of Sanchez Casalongue et al. [20] and Karlsson et al. [19], computational modeling was used to understand results from XPS studies of HER on MoS2 and RuO2. In the first study, we found that during HER on MoS2, the edge structure changes from the amorphous MoS3 structure, where two S anions are found on each Mo cation of the edge, to an MoS2 structure. In the second study, we found that the XPS shifts and structural changes which are noted during HER on RuO2, can be explained by incorporation of H into the rutile RuO2 lattice, converting O groups into OH groups. XPS shifts that had previously[51] been attributed to formation of Ru metal are more likely associated with either formation of such OH groups, or with removal of O from RuO2 surface sites, while large positive chemical shifts that had been attributed to formation of a new RuO(OH)2 phase could only be attributed to surface carbon contamination. 5.2 Recommendations for future work The results in the present thesis show that atomistic modeling, both semi-classical and ab initio, is a tool that now has utility in studies of heterogeneous electrocatal- ysis. As Gurney [263] stated already in 1931, “As quantum mechanics endows particles with entirely new prop- erties, it enables us to deal with problems which have remained un- solved for many years. In electrolysis we have been unable to vi- sualize the physical processes which underlie some of the most el- ementary phenomena. Thermodynamics gives a consistent account of them, independent of any mechanism; but when we try to unravel the actual processes their complexity is baffling. Quantum mechanics provides a new line of attack.” It is just during the last few years that it has been possible to start exploring this “new line of attack”. By using the screening possibilities afforded by mod- ern ab initio methods, the design of electrocatalysts can go beyond the “try and see”[13] methodology that has characterized electrocatalyst design (and the de- sign of heterogeneous catalysts) until now[153, 264]. Nevertheless, although the tools are now available to be able to answer the question “What electrode compo- sition should be used?”, the answer to the question “How can such an electrodePDF Image | Studies of Electrode Processes in Industrial Electrosynthesis
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