Contributions of dispersion forces to R-3-METHYLCYCLOHEXANONE (cas 1331-22-2) physisorption on low and high Miller index Cu surfaces

Add time:08/21/2019    Source:sciencedirect.com

The physisorption of R-3-methylcyclohexanone on low and high Miller index Cu surfaces is studied with temperature programmed desorption (TPD) and density functional theory (DFT). The DFT calculations are performed with D2, vdW-optB86b, and vdW-optB88 dispersion corrected methods. The adsorption energies calculated by the dispersion corrected methods are more comparable to the TPD results than those calculated without dispersion corrections, although, the former methods have a tendency to overbind the surface adsorbates. The implementation of dispersion corrected methods also indicates a possible adsorbate induced surface reconstruction on Cu(110).

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