The work presented herein focuses on the widely studied water splitting mechanism forming ozone as the major product through an electrochemical process. Through the use of Density Functional Theory calculations the thesis highlights different catalysts in the literature, namely the beta-PbO2 and Ni/Sb-SnO2 systems, paying particular attention to the modelling of each catalyst and subsequently in determining the favoured mechanism for ozone formation on each catalyst. In addition to this, stability studies were carried out to further probe the surface chemistry, specifically through the addition of gold, as a means to better understand the thermodynamics of the systems in question.