Date of Award
Bachelor of Science, BS
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The adsorption probability and reaction behavior of CO2 on nickel catalyst surfaces are investigated employing reactive molecular dynamics (MD) simulations using the ReaxFF potential. Such catalyst is used in the dry reforming reaction where greenhouse gases, carbon dioxide and methane, react producing synthesis gas, a potential clean energy source. However, this reaction is strongly endothermic due to the reactants' thermodynamic stability and requires a significant amount of energy. The selectivity and energy efficiency can be improved by combining a nonthermal plasma with a catalyst. Further insight into the underlying mechanisms of this process is needed to increase its applicability. Through reactive molecular dynamics simulations, it is possible to obtain a complete description of the reactions at the atomic scale. In this research, single impacts of carbon dioxide were performed on a clean Ni(111) surface and a Ni(111) surface partially covered with methyl groups at a temperature of 400 K. CO2 remained kinetically stable on both surfaces after impact.
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Gomes, Leticia Adao, "Interactions of Carbon Dioxide on Nickel Surface: A Reactive Molecular Dynamics Study of Plasma- Catalysis" (2021). Undergraduate Theses and Capstone Projects. 13.