Heterogeneous catalysis is one of the fundamental processes of modern life, being common in industrial refinery and hydrogen vehicles, all the way to the living cell. The dissociation of H2 on Cu... Show moreHeterogeneous catalysis is one of the fundamental processes of modern life, being common in industrial refinery and hydrogen vehicles, all the way to the living cell. The dissociation of H2 on Cu(111) is an important benchmark system for studying heterogeneous catalysis, with a large and varied amount of experimental and theoretical data available.In this thesis I present my recent advances in including the effects of surface temperature on the H2/Cu(111) reaction in not only classical dynamics, but also quantum dynamics. I show how we can include surface temperature effects by treating the surface as static, but distorted, and present how the neglect of energy exchange between the surface and the hydrogen molecule does not appear to affect the dissociation or (ro)vibrationally elastic scattering probabilities of the H2 molecule. Furthermore, I show how treating the hydrogen at a quantum dynamical level has some minor effects on the scattering probabilities when compared to classical dynamics, but in general agrees very well. Finally, I also discuss how including the surface temperature effects improves agreement with the experimentally obtained dissociation curves, but also how smaller features of the experimental results are not reproduced by our models. Show less
The research contained in this dissertation explores the origins of fire making in prehistory, focusing primarily on the fire use practices and fire production capacities of Neandertals. The... Show moreThe research contained in this dissertation explores the origins of fire making in prehistory, focusing primarily on the fire use practices and fire production capacities of Neandertals. The dissertation is comprised of four peer-reviewed articles published in the journals Quaternary International, PLoS ONE, Journal of Archaeological Science and Scientific Reports, respectively, which are flanked by an introductory and synthesis chapter. The early chapters confront the debate surrounding the prevalence of fire use by Neandertals and discuss avenues by which we, as archaeologists, can better understand how fire use manifests in the Palaeolithic archaeological record. The latter chapters seek to provide a means for identifying artefactual evidence for fire making by Neandertals, ultimately presenting a series of French Middle Palaeolithic tools that exhibit use traces suggesting they were employed as fire starters, making these the earliest evidence for the regular production of fire by humans currently known. Show less
