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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Effect <strong>of</strong> Surface P on ODH Over SiO 2<br />
Predicting behavior <strong>of</strong> new materials<br />
• ODH <strong>of</strong>fers low-energy alternative <strong>to</strong> C 2H 4<br />
production<br />
– 2 C 2H 6 + O 2 2C 2H 4 + 2H 2O<br />
• SiO 2 is a model catalyst for ODH<br />
• Insertion or substitution <strong>of</strong> P increases %conversion<br />
• Theory provides<br />
– First principle prediction <strong>of</strong> this<br />
– Complete reaction mechanism<br />
– Underst<strong>and</strong>ing <strong>of</strong> the role <strong>of</strong> penta-valent P<br />
• Once mechanism is established, performing “what<br />
if” tests is easy!<br />
A. Maiti, et al., J. Chem. Phys. 117, 8080 (2002)
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