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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Vanadyl Pyrophosphate Unit Cells<br />
Vanadyl Pyrophosphate Unit Cell<br />
Vacancy Model - Loss <strong>of</strong> PO 2 +<br />
• Deactivation <strong>of</strong> (VO) 2P 2O 7 corresponds <strong>to</strong> loss <strong>of</strong> PO 2 +<br />
• Experimental evidence <strong>of</strong> these defects by XPS <strong>and</strong> UV-visible<br />
spectroscopy<br />
• Computation can be used <strong>to</strong> verify detailed crystal structure <strong>of</strong><br />
deactivated material<br />
• Future: Can we determine the mechanism <strong>and</strong> how <strong>to</strong> prevent it?
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