381823 Contributions of Dispersion Forces to R-3-Methylcyclohexanone Physisorption on Low and High Miller Index Cu Surfaces

Monday, November 17, 2014: 9:30 AM
307 (Hilton Atlanta)
Daniel S. Wei1, Bharat S. Mhatre2, Andrew J. Gellman2 and David S. Sholl1, (1)School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA, (2)Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA

There has been a growing trend of modeling surface-adsorbate interaction with density functional theory (DFT); however, earlier calculations with nonhybrid functional failed to account for the van der Waals forces. This had led to a significant underestimation of total adsorption energy for both chemisorbed and physisorbed system. The development of dispersion corrected methods had attempted to address this deficiency and closed the gap between simulation and experiment. In this work, we examined the physisorption of R-3-Methycyclohexanone (R3MCHO) on low and high Miller index Cu surfaces with D2, vdW-optB86b, and vdW-optB88 dispersion corrected methods. The dispersion corrected adsorption energies were found to be more comparable to results obtained through temperature programmed desorption (TPD) than those calculated using nonhybrid functional. However, the corrected methods had shown a tendency to overbind the adsorbate. Finally, the calculations had indicated an unexpected potential adsorbate induced surface reconstruction on the Cu(110).

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