Journal ArticleDOI
DFT study on gas-phase hydrodeoxygenation of guaiacol by various reaction schemes
Anand Mohan Verma,Nanda Kishore +1 more
TLDR
Guaiacol is an important phenolic component present in pyrolytic bio-oils; and in this work its hydrodeoxygenation (HDO) by various reaction schemes has been considered within the framework of density functional theory.Abstract:
Guaiacol is an important phenolic component present in pyrolytic bio-oils; and in this work its hydrodeoxygenation (HDO) by various reaction schemes has been considered within the framework of density functional theory. In this computational study, primarily three reaction schemes for the HDO of guaiacol are considered. In the first reaction scheme (RS 1), guaiacol undergoes hydrogenolysis at O–CH3 bond site of methoxy group to produce catechol and methane followed by HDO of catechol forming phenol and water, followed by HDO of phenol producing benzene and water and finally benzene leading to cyclohexane formation. In the second reaction scheme (RS 2), guaiacol undergoes hydrogenolysis at Caromatic–O bond of methoxy group producing phenol and methanol followed by hydrotreatment of phenol to form cyclohexane along with same intermediates as in the first reaction scheme. In the third reaction scheme (RS 3), HDO of guaiacol compound at Caromatic–OH sigma bond produces anisole and water; and then anis...read more
Citations
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Investigation on pyrolysis mechanism of guaiacol as lignin model compound at atmospheric pressure
Chunjiang Liu,Lili Ye,Wenhao Yuan,Yan Zhang,Jiabiao Zou,Jiuzhong Yang,Yizun Wang,Fei Qi,Zhongyue Zhou +8 more
TL;DR: In this paper, the pyrolysis of lignin model compound, guaiacol, at atmospheric pressure has been studied in a flow reactor by synchrotron vacuum ultraviolet photoionization mass spectrometry.
Journal ArticleDOI
First-principles mechanistic study of ring hydrogenation and deoxygenation reactions of eugenol over Ru(0001) catalysts
TL;DR: In this paper, a complex pathway framework was developed and analyzed to obtain activation barriers and reaction energies, and the kinetics of the fragment recombination into methane and water were assessed.
Journal ArticleDOI
Generating biocrude from partially defatted Cryptococcus curvatus yeast residues through catalytic hydrothermal liquefaction
TL;DR: The successful HTL of the partially defatted yeast cell residues promises a platform where lignocellulosic sugars can be converted to biodiesel from yeast cell lipids and biocrude from the remaining yeast cells.
Journal ArticleDOI
Multi-scale modeling of lignocellulosic biomass thermochemical conversion technology: An overview on the state-of-the-art
TL;DR: In this paper, a kind of carbon neutral renewable energy source is considered as a potential alternative to fossil fuels, including direct combustion, fast pyro flame conversion, and bio-diesel.
Journal ArticleDOI
Gas phase conversion of eugenol into various hydrocarbons and platform chemicals
Anand Mohan Verma,Nanda Kishore +1 more
TL;DR: In this article, eight reaction pathways were carried out, using eugenol as the model compound, producing many important products, viz. toluene, propylbenzene, guaiacol, allylbenzinene, 4-propylphenol, isoeugenol, etc. in a gas phase environment.
References
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TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.