Comparison of all sites for Ti substitution in zeolite TS-1 by an accurate embedded-cluster method

Keyphrases

• Cluster Embedding 50%
• Clustering Methods 100%
• Computational Results 50%
• Density Functional Approach 50%
• Embedded Cluster 100%
• Embedding Method 50%
• Experimental Information 50%
• Framework Fit 50%
• Hybrid DFT 50%
• MFI Structure 50%
• Polarizable 50%
• Preferential Sites 50%
• Preferred Sites 50%
• Pure Materials 50%
• Structural Features 50%
• Substitution Energy 50%
• Tetrahedral Sites 50%
• Thermodynamic Stability 50%
• Ti Center 50%
• Ti Substitution 100%
• TS-1 50%
• Zeolite 50%
• Zeolite Framework 50%
• Zeolite TS-1 100%

Chemistry

• Density Functional Theory 100%
• Purity 100%
• stability 100%

Material Science

• Density 25%
• Zeolite 100%