Kushagra AgrawalCardiff University | CU · Cardiff Catalysis Institute
Kushagra Agrawal
Doctor of Engineering
PhD in Chemical Engineering with experience in using DFT for studying catalytic and non-catalytic reactions.
About
29
Publications
6,969
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63
Citations
Citations since 2017
Introduction
Additional affiliations
September 2021 - December 2022
July 2015 - March 2016
Education
October 2019 - September 2020
January 2017 - August 2021
July 2014 - June 2016
Field of study
- Chemical Engineering with spl in Process Design Engineering
Publications
Publications (29)
The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol, to form phenol, will be the initial steps, with a reaction energy of 29 kJ/mol (i.e. endothermic) and a highest activation barrier...
The dehydrogenation and dehydration of formic acid is investigated on the β-Mo2C (100) catalyst surface using time independent density functional theory. The energetics of the two mechanisms are calculated, and the thermochemistry and kinetics are discussed using the transition state theory. Subsequently, microkinetic modelling of the system is con...
Undoubtedly, fossil fuels being the primary source of energy has led the humankind to milestone achievements to date. However, its alarming rate of depletion has raised concerns on a global level, which has channelized serious scientific research on biomass to biofuel conversion. Nonetheless, the economics of biomass conversion still pose a challen...
The conversion of guaiacol to benzene, toluene and o‐cresol along with several important intermediates like phenol, catechol and others in aqueous phase has been theoretically studied under the framework of density functional theory (DFT). The bond dissociation energy (BDE) calculation has been performed on optimized structures of guaiacol, phenol...
Bio-oil produced from pyrolysis of lignocellulosic biomass consists of several hundreds of oxygenated compounds resulting in a very low quality with poor characteristics of low stability, low pH, low stability, low heating value, high viscosity, and so on. Therefore, to use bio-oil as fuel for vehicles, it needs to be upgraded using a promising cha...
The experimental synthesis of nitrogen doped graphene has opened the door for its application in many catalytically important processes and to name a few are deoxygenation and hydrotreatment of raw bio-oil and/or its model compounds. In this study, the authors reported the properties of nitrogen doped graphene which include the electron density dis...
The hydrodeoxygenation of guaiacol is modelled over a (100) β -Mo 2 C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol,...
The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol, to form phenol, will be the initial steps, with a reaction energy of 29 kJ/mol (i.e. endothermic) and a highest activation barrier...
The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol, to form phenol, will be the initial steps, with a reaction energy of 29 kJ/mol (i.e. endothermic) and a highest activation barrier...
The experimental synthesis of nitrogen‐doped graphene (N‐doped graphene) has opened the door for its application in many catalytically important processes. In this study, the authors report the properties of N‐doped graphene, like the electron density distribution, charge distribution, electrostatic potential, etc. Subsequently, the adsorption char...
The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol, to form phenol, will be the initial steps, with a reaction energy of 29 kJ/mol (i.e. endothermic) and a highest activation barrier...
The decomposition of formic acid is investigated on the β-Mo<sub>2</sub>C (100) catalyst surface using density functional theory. The dehydration and dehydrogenation mechanism for the decomposition is simulated, and the thermochemistry and kinetics are discussed. The potential energy landscape of the reaction shows a thermodynamically favourable cl...
The faster depleting natural reserves of fossil fuel and growing global climate change crisis have shifted the focus of researchers toward the extraction of bio-fuel and value-added chemicals from biomass. In this quest, supercritical (SC) water as a medium has been experimentally explored to derive bio-oil from biomass and deoxygenate the oxygenat...
Bio-oil is a promising future fuel due to its unique ability to provide carbon-based fuel, from organic sources, that is compatible with the existing global energy infrastructure; However, the bio-oil obtained by the popular approach of fast pyrolysis contains oxy-compounds that give the oil poor energy density. Bio-oil can be deoxygenated via hydr...
It is well known that supercritical water is a favourable medium for biomass conversion followed by its hydrodeoxygenation (HDO). Moreover, the actual kinetics and mechanism of reaction occurring in the supercritical water are not yet completely understood, either by experimental or computational approaches. Within the framework of DFT, the major c...
Hydrodeoxygenation (HDO) of dibenzofuran is studied using density functional theory (DFT) with SMD implicit solvation model to give products like benzene and cyclohexane. Water and methanol are used as solvents, and gas-phase calculations are also performed for comparison. HDO is proposed via two major route- 1) saturation of phenyl rings followed...
Water under supercritical conditions displays unique characteristics because of which it has emerged as an interesting solvent in recent years. It is abundantly available in nature and does not affect the environment, making it a green solvent. Owing to its low cost, nontoxic, and nonflammable nature, it has a great prospective in various green org...
With the rise in the need of clean and renewable energy source, lignocellulosic biomass has gained significant attention across the globe. The major reason for its use as a fuel is the compatibility of biomass derived bio-oil with the conventional energy infrastructure. But the derived bio-oil contains over 300-400 components, most of which are not...
Xylose is an integral part of hemicellulose fraction of lignocellulosic biomass. Its abundance in the lignocellulose makes it a desirable component for converting into various value-added compounds. In this study, conversion of xylose to four linear alkanes has been discussed by five different schemes including their thermochemistry under the frame...
With the increase in global energy demand, and polluting nature of conventional sources of energy, biomass energy has emerged as a promising alternative. However, the bio-oil obtained from biomass after thermochemical treatment contains oxy-functional compounds which degrades its fuel quality. Thus, these oxy-functionals need to be eliminated from...
Ferulic acid is one of high molecular weight phenolic compounds of raw bio-oil produced from thermochemical conversion of lignocellulosic biomass. Due to its unique chemical fragmentation, it can be converted into various specialty chemicals such as methyl-2-phenylacetate, cinnamic acid, methyl-benzoate, methyl- & ethyl-cinnamate and others. In thi...
Presence of large number of oxygenates in raw bio-oil restrict its application as transportation fuel. Therefore, there is a strong necessity of finding a viable catalyst for upgrading raw bio-oil to transportation fuel level. In this study, palladium- and platinum- doped graphene sheets are examined theoretically for possible interactions of oxyge...
Ferulic acid, representing phenolic fraction of bio-oil, is considered to be a model compound in this study for its decomposition into various end products such as ethylbenzene, eugenol, cis-isoeugenol, vanillin, 4-ethylguaiacol, guaiacol, and acetovanillone using density functional theory approach. Results of bond dissociation energies indicate th...
In the era of renewable energy resources, biomass stands out to be very unique because of its ability to provide sustainable carbon element useful for the productions of transportation fuel and platform chemicals. However, unprocessed bio-oil derived from thermochemical conversion of lignocellulosic biomass exhibits very poor fuel quality such as l...
With the depletion of fossil fuels, the renewable resources have attracted significant attention for the future energy needs. Lignocellulosic biomass energy is being studied with utmost interest owing to its abundance and compatibility with the existing infrastructure. However, due to the presence of compounds with oxy-functional groups, the energy...
In the pyrolysis of Sphagnum moss species, p-isopropenylphenol (p-IPP) is a major product which has been considered in this density functional theory based computational study for its conversion to various products such as benzene, phenol, 4-propenylphenol, indan-5-ol, 4-propylcyclohexanone, 4-cyclopropylphenol, etc. In order to achieve these produ...
The fast pyrolysis of lignocellulosic biomass produces raw bio-oil 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,...
Questions
Question (1)
I want to standardize a method in gaussian. For that i am looking for a set of benchmark reactions which cover most possibilities like bond saturation, decomposition, deoxygenation, decarboxylation, rearrangement, etc with experimental data like activation energy, reaction enthalpy etc. But the structures should not be very big. preferably aromatics between C7-C10.
