N. Aaron Deskins, Ph.D.
Host: Arne Gericke, Ph.D.
CO2 Reduction using Metal Clusters
CO2 reduction is an important environmental reaction that has the potential to mitigate the greenhouse effect. An ideal catalyst should be efficient and cheap. We have previously shown how highly dispersed clusters of Cu on TiO2 could be synthesized using a redox reaction between Cu2+ and Sn2+. Such clusters were active for CO2 reduction. Several other experiments have also shown CO2 conversion activity using metal clusters[2,3]. Single-site catalysts, such as atoms or clusters, have a high density of active catalytic sites, an important reason for their interest. In the current work we show how modeling tools (such as density functional theory) can be used to predict catalytic activity of metal clusters. We show how screening and characterizing metal clusters using computational methods is an efficient way to move beyond trial-and-error experimentation for catalyst development.
(1) Liu, C.; Iyemperumal, S. K.; Deskins, N. A.; Li, G. J. Photonics Energy 2016, 7, 12004.
(2) Vajda, S.; White, M. G. ACS Catal. 2015, 5, 7152–7176.
(3) Liu, C.; Yang, B.; Tyo, E.; Seifert, S.; DeBartolo, J.; von Issendorff, B.; Zapol, P.; Vajda, S.; Curtiss, L. A. J. Am. Chem. Soc. 2015, 137, 8676–8679.