Design and Optimization of Catalysts: Using Modeling to ... - Accelrys

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DeSOx Catalyst Design O Mg Cr SO 2 Conversion (%) 100 80 60 40 20 • Why is Cr 0.06Mg 0.94O so active? • What metal could be used to replace Cr? – Health hazard, environmental impact, cost SO 2 + 2CO → 2CO 2 + S solid @ 500 C 0 MgO Cr 2O 3 Cr 0.06Mg 0.94O
Calculation of SO 2 Adsorption on Surfaces η 1 -S Cr Cr η 1 -O Activation of S-O bonds Cr Mg η 2 -O,O
Page 1 and 2: Design and Optimization of Catalyst
Page 3 and 4: Catalysis from a QM Point of View
Page 5 and 6: Homogeneous Catalysis • Design an
Page 7 and 8: Polymerization Model • Experiment
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Page 11 and 12: Areas of Catalysis Modeling Homogen
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Page 15: DeSO x Catalyst Design using Simula
Page 19 and 20: How can Cr be replaced? • Candida
Page 21 and 22: Effect of Surface P on ODH Over SiO
Page 23 and 24: Learning More from UV-Visible Spect
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Page 27 and 28: Vanadyl Pyrophosphate Unit Cells Va
Page 29 and 30: Software for Modeling • Adsorptio

Design and Optimization of Catalysts: Using Modeling to ... - Accelrys

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