From owner-chemistry@ccl.net Wed Aug 29 16:09:00 2007
From: "Kaci Tizi_Ouzou kaci.tiziouzou~!~gmail.com" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: Heterogeneous catalysis in Gaussian
Message-Id: <-35051-070829005749-11670-yhdQNg4IxEhWVa6CEtgGMg-$-server.ccl.net>
X-Original-From: "Kaci Tizi_Ouzou" <kaci.tiziouzou..gmail.com>
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Date: Tue, 28 Aug 2007 21:55:37 -0600
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Sent to CCL by: "Kaci Tizi_Ouzou" [kaci.tiziouzou^^gmail.com]

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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

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<div>Greetings all,</div>
<div>&nbsp;</div>
<div>I am currently working on a problem in which I intend to model a chemical reaction (oxydation of CO)&nbsp;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:
</div>
<div>&nbsp;</div>
<div>&nbsp;</div>
<div>[1] Optimize CO alone</div>
<div>&nbsp;</div>
<div>[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?
</div>
<div>&nbsp;</div>
<div>[3] Approach a CO molecule and use a scan to determine the TS. In this case, I use the cluster (super cluster)&nbsp;methodology. &quot;CO + TiO2&quot; is my cluster. </div>
<div>&nbsp;</div>
<div>[4] Question: Once I have the TS, can I say that E(TS) = E(CO) + E(TiO2) + E(Ads). Here I am quite lost.</div>
<div>&nbsp;</div>
<div>Anyhow, if anybody can suggest a reference describing in some detail this type of calculations, it&#39;ll be greatly appreciated. </div>
<div>&nbsp;</div>
<div>&nbsp;</div>
<div>Thanks all,</div>
<div>&nbsp;</div>
<div>&nbsp;</div>
<div>Kass</div>

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