Copper substrate, oxide-covered

The present study was initiated to provide a direct comparison of IETS and IR spectra for an identical molecule adsorbed on an aluminum oxide covered, evaporated aluminum substrate. Further, it was of interest to see if a weakly acidic C-H bond, such as that present in 1,3-dialkanediones, would show dissociative chemisorption similar to the well-known chemisorptions of Bronsted acids containing acidic O-H bonds (see above). The molecules chosen for this study were acetic acid and 2,4-pentanedione. Both oxide covered copper and aluminum were used as substrates in order to see the effects of substrate oxide on the chemisorption spectra. 

In this section, we discuss atomistic modeling studies of the interaction of model passivated surfaces with halide ions. First, the study using conventional DFT of chloride adsorption and subsurface penetration on defect-free hydroxylated nickel oxide surfaces characteristic of passivated nickel surfaces is presented. Then the implications of using DFT-l-U are discussed as well as the interaction with other halides. This is followed hy one example on the effect of implementing surface defects characteristic of those observed experimentally on a passivated nickel surface. Finally, the application of reactive MD modeling to more complex systems including a substrate metal (copper) covered by a passive film (copper oxide) in interaction with a chloride-containing aqueous solution is presented. 

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