Hi Joanne,

In my understanding, modeling FTIR of adsorbed species can be challenging, because you have to take into account modelling the correct surface morphology and also include interactions of other adsorbed species (and species near the surface if you are in solvent). Many of the computational studies I have seen don't consider modeling spectroscopic parameters.  There are also many ways of doing the calculations (as you are probably aware).

I know that Batista (computational research) and Lian (experimental research) have done some modeling of Re-CO complexes attached to surfaces (not quite directly adsorbed, but close to and interacting with the surface)

http://pubs.acs.org/doi/full/10.1021/jp307406j#

(I saw them talk about this at a conference)

With a little bit of searching I found a paper that compared computational methods for small molecules on graphene, seems like its similar to what you are looking for:

http://www.sciencedirect.com/science/article/pii/S0008622302000350

Here's another potentially relevant one:

http://scitation.aip.org/journals/doc/JCPSA6-ft/vol_111/iss_18/8651_1.h…

(Full disclosure: Norskov's group collaborates with my current advisor)

I hope this helps. Let us know how the project works out with the student interested in this area.

-Kyle