Session: Physical Chemistry Poster:

This investigation explores the role of Au₂₅(R)₁₇ [R = SC₂NH₆] (cysteine amino acid) nanoclusters as a catalyst for the reduction of CO₂ into CO in the gas and solution phase using Density Functional Theory (DFT) computations. Preliminary computations show that throughout all the respectively charged Au₂₅(SC₂NH₆)₁₇ clusters in both water-solvated and non-solvated systems, the positions of CO₂ molecule deployed around the Au₂₅(SC₂NH₆)₁₇ clusters had a significant effect on the reduction potential of the CO₂. Additional calculations showed that the lower the overall energies (eV) of the Au₂₅(R)₁₇(CO₂) complex correlated with a smaller CO₂ bond angle. This reduction of bond angles occurred in complexes where the carbon from the CO₂ would interact with the nitrogen from the cysteine ligand of the gold nanocluster. DFT calculations further indicated that the interaction energies of the non-solvated, positively charged complex Au₂₅(SC₂NH₄)₁₇(CO₂) were lower than their solvated counterparts. The same positively charged Au₂₅(SC₂NH₄)₁₇(CO₂) complex also exhibited the greatest charge transfer character molecule for each variation of the complex suggesting higher possibilities of reactivity compared to any other complex of different charge and environment.

Emilie Guidez

University of Colorado Denver

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