CCL: Heterogeneous catalysis in Gaussian

["Kaci Tizi_Ouzou" <kaci.tiziouzou..gmail.com>]

Greetings all,

 

I am currently working on a problem in which I intend to model a chemical reaction (oxydation of CO) catalysed by TiO2. At this point I wonder what is the usual procedure to model the catalyst. This is what I think to do, but I am willing to explore other routes:

 

 

[1] Optimize CO alone

 

[2] Optimize TiO2 alone. In this case, I will consider a single cell of TiO2. The problem will of course be how to include the crystal effect. I hear that VASP or ABINIT use plane wave basis sets which takes care of the crystal effect. ANY COMMENTS?

 

[3] Approach a CO molecule and use a scan to determine the TS. In this case, I use the cluster (super cluster) methodology. "CO + TiO2" is my cluster.

 

[4] Question: Once I have the TS, can I say that E(TS) = E(CO) + E(TiO2) + E(Ads). Here I am quite lost.

 

Anyhow, if anybody can suggest a reference describing in some detail this type of calculations, it'll be greatly appreciated.

 

 

Thanks all,

 

 

Kass