Design and Optimization of Catalysts: Using Modeling to ... - Accelrys
Design and Optimization of Catalysts: Using Modeling to ... - Accelrys
Design and Optimization of Catalysts: Using Modeling to ... - Accelrys
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How can Cr be replaced?<br />
• C<strong>and</strong>idates <strong>to</strong> replace Cr: Mn, Fe, Co, Ni, Zn & Sn<br />
• INMATEL rank according <strong>to</strong> non-chemical fac<strong>to</strong>rs<br />
Mn < Ni < Co < Sn < Zn < Fe<br />
Worst Best<br />
• Approach: compute electronic structure <strong>and</strong> measure dopant level<br />
position above Valence B<strong>and</strong> (VB) edge<br />
Iron looks like<br />
4.5<br />
4.5<br />
4.0<br />
4.0 best choice!<br />
3.5<br />
3.5<br />
3.0<br />
3.0<br />
2.5<br />
2.5<br />
2.0<br />
2.0<br />
1.5 1.5<br />
1.0 1.0<br />
0.5 0.5<br />
0.0 0.0<br />
MgO MgOZnZnSnSn Ni Ni Co Co Fe Mn Cr<br />
Dopant position above<br />
VB edge in eV
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