Density functional calculations on the distribution of Ti in a Y zeolite and its influence on acidity

摘要: The question of whether Ti replaces Al or Si in the framework a Y zeolite is studied using density function theory (DFT) calculation. distribution properties are discussed by comparing substitution energies, they show that seventeen positions investigated preferred one where atoms located next to Al, and more easily replaced than Si. shows local expansion deformation after substitution. deprotonation energy then reflects change Bronsted acidity, demonstrating replacement enhances acidity zeolite. Further, detailed illustration relationship between location presented.