Computational Examination of Thiolate Protected Gold Nanoclusters Use for Syngas Production

Voiceover

Presenter(s)

Iman Salhi, Milka Tesfazion, santiago lanchipa mejia, Anshu Lamichane

Abstract or Description

This investigation examines the role of gold nanoclusters Au25(SPhX)18^ (-1) with varying ligands, as a catalyst for the reduction of carbon dioxide and the formation of syngas using Density Functional Theory computations. Initial computations suggested that throughout negatively charged Au25(SPhX)18^ (-1) clusters in both solvated and non-solvated environments, the cis/trans conformation of the gold clusters had an effect on the overall energy of formation. The lower the overall energy of the complex, the easier it may be for the CO_2 to reduce and form CO. DFT calculations determined HOMO-LUMO gaps and the relative energies of multiple ligands in different solvated phases. The negatively charged clusters were run due to their likelihood of being more efficient. This is attributed by the stability of the negative charge which gives rise to a closed shell. The negatively charged cluster ensured that there were free electrons that could ensure the reduction of carbon dioxide to from syngas. The cis/trans conformation of the different complexes allowed for the reaction to proceed with the overall lowest amount of energy use.