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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Areas <strong>of</strong> Catalysis <strong>Modeling</strong><br />
Homogeneous Heterogeneous: Heterogeneous:<br />
Zeolites<br />
Surfaces<br />
Roles <strong>of</strong> modeling:<br />
• Identify catalysts<br />
– Catalytic material<br />
– Mechanism<br />
– Active sites<br />
• Optimize catalyst<br />
– Increase yield <strong>and</strong>/or specificity<br />
• Optimize processes<br />
– Diffusion<br />
– Deactivation
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