Production of Toluene by Decomposition of 2‐Hydroxy‐6‐methylbenzaldehyde: A DFT Study

Abstract

The fast pyrolysis of lignocellulosic biomass produces raw biooil that comprises of several oxygenated organic compounds which are disadvantageous and lower the quality of bio-oil as a fuel. In this numerical study, 2-hydroxy-6-methylbenzaldehyde (HMB) component, one such oxygenated compound which represents aromatic aldehyde category of bio-oil, is considered as model compound for its decomposition within the framework of density functional theory. The bond dissociation analysis of HMB component suggests that the dehydrogenation of methyl group is the least energy demanding amongst all nine possible bond scissions. Further, eight reaction pathways are investigated for the conversion of HMB into toluene as end product along with the analyses of their corresponding potential energy surfaces. Briefly, results indicate that the optimum reaction progress for the production of toluene from HMB requires an activation energy of 12.26 kcal/mol. It is further observed that the production of toluene from HMB includes m-cresol as an intermediate instead of 2-formyltoulene; and, the production of 2-hydroxybenzaldehyde is not favourable. Furthermore, the thermochemistry analyses for the production of toluene using optimum reaction pathway and for the production of 2-hydroxybenzaldehyde using reaction pathway 9 are performed over a wide range of temperature, i. e., 473-873 K at an interval of 100 K. The thermochemistry also suggests higher favourability for the production of toluene compared to the production of 2-hydroxybenzaldehdye by decomposing HMB.

Adsorption and Gas-Sensing Properties of Agn (n = 1–4) Cluster Doped GeSe for CH4 and CO Gases in Oil-Immersed Transformer

“…However, during a long service period, a transformer may inevitably suffer from local overheating and partial discharge faults [ 5 , 6 ]. These faults threaten the safety of the entire electrical system because the huge heat and strong distorted electrical field released by the faults may lead to the rupture of the C-C bond and C-H bond of the insulating oil medium, resulting in the generation of activated hydrogen and unstable hydrocarbon free radicals [ 7 , 8 , 9 ]. With the existence of impurities (H 2 O and O 2 ) in the transformer, various decomposition products are dissolved in oil products, such as H 2 , CH 4 , CO, CO 2 , C 2 H 2 , and C 2 H 6 [ 10 , 11 , 12 ].…”

Adsorption of Greenhouse Decomposition Products on Ag2O–SnS2 and CuO–SnS2 Surfaces

“…Therefore, it is necessary to provide gas sensors that can detect the gas content in the greenhouse to achieve the effect of adjusting the amount and type of the gas content in the greenhouse in time. Besides, gas sensors are easy to popularize because of their low cost, which facilitates the achievement of certain economic benefits. , In this paper, NH 3 , Cl 2 , and C 2 H 2 produced in the greenhouse are the main representative gases of the greenhouse through the analysis of these three gases carried out in this research. , …”

“… 6 , 7 In this paper, NH 3 , Cl 2 , and C 2 H 2 produced in the greenhouse are the main representative gases of the greenhouse through the analysis of these three gases carried out in this research. 8 , 9 …”

“…6,7 In this paper, NH 3 , Cl 2 , and C 2 H 2 produced in the greenhouse are the main representative gases of the greenhouse through the analysis of these three gases carried out in this research. 8,9 In recent years, SnS 2 -based materials have been widely used as gas sensors in the industry due to their large specific surface area and abundant pore structure. 10 Compared with carbon nanotubes, SnS 2 has stronger oxidation resistance, hightemperature stability, and smaller dependence, so SnS 2 is more suitable for gas detection than carbon nanotubes.…”