THE EFFECT OF DOPANTS AND THEIR CONCENTRATION ON THE EFFICIENCY OF NICKEL OXYHYDROXIDE CATALYST

Recently the research field of renewable energy is growing fast. There are several types of renewable energy sources and one of the significant routes among them is the hydrogen fuel that may be produced through water splitting. In my research I focused on the oxygen evolution reaction (OER) which is not favored kinetically and requires catalyst. There are some suggestions of catalytic materials such as the first row transition metal oxides (containing, for example, Ni, Fe, Co, Mn). In the battery industry a common catalyst that is being used is Nickel oxyhydroxide (NiOOH). Pure NiOOH has poor efficiency. But doped NiOOH specifically with Fe dramatically improves efficiency. The goal of the research is to explore the influence of doping on the efficiency of NiOOH in the process of water oxidation. I use Density Functional Theory +U (DFT+U) to check the dependence of the doping concentration on the efficiency of the catalyst in order to find the optimal concentration that provides the lowest OER overpotential. The dopants which I examine include Fe, Co and Cu.