Journal
CHEMICAL PHYSICS LETTERS
Volume 780, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2021.138886
Keywords
Phenol adsorption; Phenol tautomerization; Lewis acidic zeolite; Cations-exchanged zeolite; DFT
Funding
- Office of the Permanent Secretary, Ministry of Higher Education, Science, Research and Innovation [RGNS 63-038]
- Vidyasirimedhi Institute of Science and Technology (VISTEC)
- Thailand Research Fund
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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.
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.
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