Bio-oil derived from fast pyrolysis of lignocellulosic biomass needs to be deoxygenated to become a substitute for petroleum fuels. Here, we study the hydrodeoxygenation mechanism of guaiacol, a bio-oil model compound derived from the lignin fraction of biomass, on Pt(1 1 1) terrace sites in the presence of water, diethyl ether, 1-butanol, and n-hexane as solvent. Using first-principles periodic density functional theory (DFT) calculations and mean-field microkinetic reactor modeling, a detailed reaction mechanism is investigated targeting various products such as catechol, phenol, anisole, benzene, cyclohexanone, and cyclohexanol. Solvent phase DFT outcomes are mostly similar to that of the vapor phase; however, microkinetic modeling results suggest that rate controlling species and transition states differ somewhat in the various reaction environments. Catechol was found to be the major aromatic product across all reaction environments. Over Pt(1 1 1), unsaturated monooxygenate production from catechol is unlikely.
Saleheen, Mohammad, et al. "Understanding the influence of solvents on the Pt-catalyzed hydrodeoxygenation of guaiacol." Journal of Catalysis, vol. 425, Jun. 2023. https://doi.org/10.1016/j.jcat.2023.06.009
Saleheen, Mohammad, Mamun, Osman, Mohan Verma, Anand, Sahsah, Dia, & Heyden, Andreas (2023). Understanding the influence of solvents on the Pt-catalyzed hydrodeoxygenation of guaiacol. Journal of Catalysis, 425. https://doi.org/10.1016/j.jcat.2023.06.009
Saleheen, Mohammad, Mamun, Osman, Mohan Verma, Anand, et al., "Understanding the influence of solvents on the Pt-catalyzed hydrodeoxygenation of guaiacol," Journal of Catalysis 425 (2023), https://doi.org/10.1016/j.jcat.2023.06.009
@article{osti_2419724,
author = {Saleheen, Mohammad and Mamun, Osman and Mohan Verma, Anand and Sahsah, Dia and Heyden, Andreas},
title = {Understanding the influence of solvents on the Pt-catalyzed hydrodeoxygenation of guaiacol},
annote = {Bio-oil derived from fast pyrolysis of lignocellulosic biomass needs to be deoxygenated to become a substitute for petroleum fuels. Here, we study the hydrodeoxygenation mechanism of guaiacol, a bio-oil model compound derived from the lignin fraction of biomass, on Pt(1 1 1) terrace sites in the presence of water, diethyl ether, 1-butanol, and n-hexane as solvent. Using first-principles periodic density functional theory (DFT) calculations and mean-field microkinetic reactor modeling, a detailed reaction mechanism is investigated targeting various products such as catechol, phenol, anisole, benzene, cyclohexanone, and cyclohexanol. Solvent phase DFT outcomes are mostly similar to that of the vapor phase; however, microkinetic modeling results suggest that rate controlling species and transition states differ somewhat in the various reaction environments. Catechol was found to be the major aromatic product across all reaction environments. Over Pt(1 1 1), unsaturated monooxygenate production from catechol is unlikely.},
doi = {10.1016/j.jcat.2023.06.009},
url = {https://www.osti.gov/biblio/2419724},
journal = {Journal of Catalysis},
issn = {ISSN 0021-9517},
volume = {425},
place = {United States},
publisher = {Elsevier},
year = {2023},
month = {06}}
Univ. of California, Oakland, CA (United States); Univ. of South Carolina, Columbia, SC (United States); University of South Carolina, Columbia, SC (United States)
Sponsoring Organization:
Extreme Science and Engineering Discovery Environment (XSEDE); National Energy Research Scientific Computing Center (NERSC); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; SC0007167
OSTI ID:
2419724
Alternate ID(s):
OSTI ID: 3001212
Journal Information:
Journal of Catalysis, Journal Name: Journal of Catalysis Vol. 425; ISSN 0021-9517