Catalyst Optimization

Catalysis is a pivotal component of the fine and specialty chemicals industry. Catalysis-based chemical syntheses account for 60% of today’s chemical products and 90% of current chemical processes. Homogenous and heterogeneous catalysts are used heavily in the areas of polymerization, epoxidation, and hydrocarbon cracking. Accelrys technology provides a means to improve catalyst efficiency through in silico experimentation. Modeling can predict kinetic and thermodynamic results rapidly, allowing you to fine tune the activity and specificity of catalysts, or determine alternative synthesis pathways to your product.

With Accelrys solutions you can study:

• Homogeneous catalysts
• Heterogeneous catalysis on metal and metal oxide surfaces
• Heterogeneous catalysis in zeolites
• Effect of poisons and promoters

Related Software and Services:

• Materials Studio DMol³ - density functional theory (DFT) quantum mechanical code to simulate chemical processes and predict properties
• Materials Studio CASTEP - density functional theory (DFT) quantum mechanical code to simulate the properties of solids, interfaces, and surfaces
• Materials Studio GULP - range of materials forcefields for predicting structural, electronic, and materials properties and for modeling dynamic processes
• Contract Research & Scientific Consulting Services - can help you design better and more efficient systems by gaining insight into the catalysts, and supports used, as well as the mechanisms involved

Related Case Study:

DeNO x and DeSO x activity of rare-earth, transition-metal and mixed-metal oxides: systematic design of better catalysts through orbital-band interaction studies (Brookhaven National Laboratory)

Bibliography

 

Homogeneous Catalysis

1. “Structural and Electronic Properties of Hetero-Transition-Metal Keggin Anions: A DFT, Study of a/^b-[XW12O40]ⁿ- (X ) Cr^VI, V^V, Ti^IV, Fe^III, Cosup^III, Nisup^IIII, Cosup^II, and Znsup^II) Relative Stability”, Fu-Qiang Zhang, Xian-Ming Zhang, Hai-Shun Wu, and Haijun Jiao J. Phys. Chem. A, 111 (2007), 159-166.
2. “Role of MAO in Chromium-Catalyzed Ethylene Tri- and Tetramerization: A DFT Study,” Werner Janse van Rensburg, Jan-Albert van den Berg, and Petrus J. Steynberg. Organometallics, 26,(2007) 1000-1013.

Catalysis on Metal and Metal Oxide Surfaces

1. “An Unexpected Pathway for the Catalytic Oxidation of Methylidyne on Rh{111} as a Route to Syngas,” Oliver R. Inderwildi, Stephen J. Jenkins, and David A. King. J. Am. Chem. Soc., 129 (2007), 1751-1759.
2. “Reactivity of ideal and defected rutile TiO2 (110) surface with oxygen,” F. M. Hossain, G. E. Murch, L. Sheppard and J. Nowotny, Advances in Applied Ceramics, 106 (2007) 95-100.

Catalysis in Zeolites

1. “ The Structure, Stability, and Reactivity of Mo-oxo Species in H-ZSM5 Zeolites: Density Functional Theory Study,” Danhong Zhou, Yuan Zhang, Hongyuan Zhu, Ding Ma, and Xinihe Bao, J. Phys. Chem. C, 2007, 111, 2081-2091.
2. “Computational spectroscopy and DFT investigations into nitrogen and oxygen bond breaking and bond making processes in model deNOx and deN2O reactions,” Piotr Pietrzyk, Filip Zasada, Witold Piskorz, Andrzej Kotarba, Zbigniew Sojka. Catalysis Today, 2007, 119, 219–227.