Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite
Abstract
Lignin as a potential renewable source of biofuels, chemicals, and other value-added products has gained much attention. However, the complexity of lignin structure poses a significant challenge for developing efficient valorization techniques. As most processes involve solvothermal conditions to minimize energy cost, lignin depolymerization is governed by reaction conditions (temperature and pressure), and solvents. In this work, binding of β-O-4 linkage consisting lignin dimers on MWW 2-dimensional (2D) zeolite is investigated using periodic density functional theory (DFT). Furthermore, the effect of different terminated surfaces (H:OH % = 100:0; 50:50; 0:100 %), different temperatures (323, 353, 373 K), and different solvents (water and methanol) on the binding modes is quantified. Here, our work shows that in the gas phase the binding strength increases 10 to 15 kcal/mol upon increasing the number of hydroxyl groups on the surface. Also, the phenolic dimer binds more strongly than the non-phenolic dimer, and the binding strength of model compounds increases in the presence of solvent. Analysis of structural changes in the presence of the solvent reveals that aromatic rings are parallel to the zeolite surface and primary interaction with zeolite is through the hydroxyl groups near the β-O-4 linkage. Furthermore, while the solvation energy decreasesmore »
- Publication Date:
- Research Org.:
- Mississippi State Univ., Mississippi State, MS (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1566769
- Alternate Identifier(s):
- OSTI ID: 1563009
- Grant/Contract Number:
- SC0018211; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 151; Journal Issue: 11; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Jain, Varsha, Wilson, Woodrow N., and Rai, Neeraj. Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite. United States: N. p., 2019.
Web. doi:10.1063/1.5112101.
Jain, Varsha, Wilson, Woodrow N., & Rai, Neeraj. Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite. United States. https://doi.org/10.1063/1.5112101
Jain, Varsha, Wilson, Woodrow N., and Rai, Neeraj. Fri .
"Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite". United States. https://doi.org/10.1063/1.5112101. https://www.osti.gov/servlets/purl/1566769.
@article{osti_1566769,
title = {Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite},
author = {Jain, Varsha and Wilson, Woodrow N. and Rai, Neeraj},
abstractNote = {Lignin as a potential renewable source of biofuels, chemicals, and other value-added products has gained much attention. However, the complexity of lignin structure poses a significant challenge for developing efficient valorization techniques. As most processes involve solvothermal conditions to minimize energy cost, lignin depolymerization is governed by reaction conditions (temperature and pressure), and solvents. In this work, binding of β-O-4 linkage consisting lignin dimers on MWW 2-dimensional (2D) zeolite is investigated using periodic density functional theory (DFT). Furthermore, the effect of different terminated surfaces (H:OH % = 100:0; 50:50; 0:100 %), different temperatures (323, 353, 373 K), and different solvents (water and methanol) on the binding modes is quantified. Here, our work shows that in the gas phase the binding strength increases 10 to 15 kcal/mol upon increasing the number of hydroxyl groups on the surface. Also, the phenolic dimer binds more strongly than the non-phenolic dimer, and the binding strength of model compounds increases in the presence of solvent. Analysis of structural changes in the presence of the solvent reveals that aromatic rings are parallel to the zeolite surface and primary interaction with zeolite is through the hydroxyl groups near the β-O-4 linkage. Furthermore, while the solvation energy decreases with increasing temperature the opposite trend is observed for the binding energy with the surface.},
doi = {10.1063/1.5112101},
journal = {Journal of Chemical Physics},
number = 11,
volume = 151,
place = {United States},
year = {Fri Sep 20 00:00:00 EDT 2019},
month = {Fri Sep 20 00:00:00 EDT 2019}
}
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