Probing adsorption interactions of lignin derivatives in industrial zeolite catalysts through combining vibrational spectroscopy and ab initio calculations

2025/01/01 by Katie Morton, Alexander J. O’Malley, Jeff Armstrong · 1 voice
Agricultural and Biological Sciences · Engineering · #Enzyme-mediated dye degradation #Lignin and Wood Chemistry

paper · pdf · doi:10.1039/d5su00024f

openalex publication_date 2025/01/01 · openalex created_date 2025/05/21 · openalex updated_date 2026/07/22

Abstract

Adsorption interactions of lignin derivatives anisole, guaiacol and cresols in industrial zeolite catalysts are studied with a combined vibrational spectroscopy and DFT approach, to enable design of catalysts for biomass-based chemical feedstocks.

Citations

• Crystal structure and structure-related properties of ZSM-5
• VESTA: a three-dimensional visualization system for electronic and structural analysis
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Confinement in a Zeolite and Zeolite Catalysis
• From ultrasoft pseudopotentials to the projector augmented-wave method
• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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