The influence of cation exchange and tetravalent metal substitutions in Lewis acidic BEA zeolites for phenol adsorption and Tautomerization: A computational study

The effect of cation exchange and tetravalent metal substitution in Lewis acidic BEA zeolites for phenol adsorption and tautomerization was investigated by deriving the relevant reaction profiles with density functional theory calculations. The strongest adsorption interaction is when phenol chemisorbed to Li-Sn-BEA, due to the highest charge transfers from phenol to zeolites. Based on overall activation energies, the catalytic activity for phenol tautomerization on Sn-BEA can be improved with the exchange of cations. The catalytic activity of tetravalent metal centers substituted into BEA is compared and found in the order of Zr similar to Hf > Sn > Ti.

Automated summary

This study investigated the effects of cation exchange and tetravalent metal substitution in Lewis acidic BEA zeolites on phenol adsorption and tautomerization reactions. It was found that the strongest adsorption interaction occurred when phenol chemisorbed to Li-Sn-BEA due to high charge transfers. The catalytic activity for phenol tautomerization on Sn-BEA can be improved with cation exchange, and the catalytic activity ranking of tetravalent metal centers in BEA was determined to be Zr≈Hf > Sn > Ti.