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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DeSO x Catalyst <strong>Design</strong> using Simulation<br />
• Background<br />
– SO 2 is a major air pollutant arising from sulfur in fuels<br />
– Causes acid rain with negative impact on ecosystem, human health <strong>and</strong> buildings <strong>and</strong><br />
monuments<br />
• Oxides can be used <strong>to</strong> catalyze DeSOx reactions<br />
– Key goal is activation <strong>of</strong> the S-O bond in SO 2<br />
– Simulations <strong>and</strong> experiments have been used <strong>to</strong> underst<strong>and</strong> the chemistry <strong>of</strong> SO 2 on oxide<br />
surfaces<br />
Claus reaction<br />
2H 2S + SO 2 → 2H 2O + 3S solid<br />
Reduction <strong>of</strong> SO 2 by CO<br />
SO 2 + 2CO → 2CO 2 + S solid<br />
J. A. Rodriguez et al. JACS, 122, 12362 (2000).
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