DFT based study of hydrogen adsorption and desorption on borophene systems

Climate change is one of the top global issues that the United Nations has identified that can adversely impact people all around the globe. Moving towards a hydrogen economy can reduce greenhouse emissions produced from burning fossil fuels which is one of the biggest contributors to global warming and climate change. Hydrogen fuel has a high...

The effects of formate ion concentration on the complexation of Cr(III) in aqueous Cr(III) electrolytes from Cr_2(SO_4)_3 salts

Trivalent chromium (Cr(III)) is one of the most promising non-toxic replacements for hexavalent chromium (Cr(VI)) coatings in the steel packaging industry. The application of a chromium layer to packaging steel is essential for providing a protective layer on the steel packaging’s external surface area, which prevents corrosion during its use....

Computational reconnaissance of the catalytic properties of manganese non-pincer complexes

The best available catalysts for the reduction of carbonyl groups in ketones are<br/>currently based on rare metals such as platinum, osmium or ruthenium. The developmentof alternative catalysts made from more abundant metal such as manganese offers chances to increase sustainability and cost efficiency. Analysing and predicting chemical and...

Exploring the Synthesis and Optoelectronic Properties of Cs₂AgSb_xBi_1-xBr₆ Double Perovskites: A Combined Computational and Experimental Study

Perovskite photovoltaic (PV) cells have become one of the most highly researched topics in photovoltaics and have achieved unprecedented increases in device efficiencies, but their commercialization remains hindered by their low stability and high toxicity. The currently best performing perovskite PV cells contain lead, a neurotoxic material...

Sulphur-based spinel material as a cathode for Magnesium-ion battery

Li-ion batteries have major disadvantages. One of which is the growth of dendrites (in case Li metal based batteries), a major safety issue. In addition to that, Li-ion batteries also use elements such as Co, and Li, which are regionally scarce. Mg-ion batteries are one of the alternatives for Li-ion batteries. However, the electrolyte and...

Ab Initio-Thermodynamic Modelling of Precipitation Processes in the Aluminium 7XXX Family

This thesis studies precipitation processes in the Aluminium 7000 series using quantum mechanical total energy calculations. The emphasis is laid on studying the energetics of the various transient phases involved in precipitation of the 5 most important strengthening precipitates. Bulk, strain and interface effects are studies separately, in...