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
This research was about to better understanding of heterogeneous catalyzed processes which would help to design better and more efficient catalysts but it is hard to achieve because of their high... Show moreThis research was about to better understanding of heterogeneous catalyzed processes which would help to design better and more efficient catalysts but it is hard to achieve because of their high level of complexity. In this way, we compared molecular beam experiments with molecular dynamics simulations to improve over the theoretical method used, called density functional theory (DFT), to achieve chemical accuracy (i.e., errors smaller than 1 kcal/mol) for the reaction studied. Show less
