Article
Energy & Fuels
Xing Zhang, Jingfeng Wu, Lingjun Zhu, Shurong Wang
Summary: A novel strategy was proposed to produce diesel-like liquid fuel from lignin-derived bio-oil and plant/animal oil through hydrodeoxygenation-in situ esterification. The utilization of both aromatic units and -OCH3 groups of lignin was achieved. Model compounds, guaiacol and lauric acid, successfully produced cyclohexyl laurate and methyl laurate, satisfying the biodiesel standard. The yield of esters reached 112.5 mol % with nearly complete conversion of guaiacol. The presence of an additional -OCH3 group hindered the formation of cyclohexanol while increasing the yield of methanol. Lignin-derived dimers were also efficiently converted into diesel-like liquid fuel rich in esters and cycloalkanes.
Article
Chemistry, Applied
Huiyan Zhang, Chenjun Yang, Yujie Tao, Min Chen, Rui Xiao
Summary: Through the investigation on catalytic cracking, it was found that HZSM-5 and Zn/HZSM-5 have different catalytic effects on guaiacol and acetic acid in bio-oil. Zn/HZSM-5 can increase the yield of aromatic hydrocarbon from guaiacol, promote the removal of oxygen functional groups from acetic acid, and reduce the energy barrier of the reaction between ketene and methoxide.
FUEL PROCESSING TECHNOLOGY
(2022)
Article
Chemistry, Physical
Mengna Bai, Zhiheng Song, Zheng Yang, Zhiqing Guo, Yizhou Liu, Haoran Guo, Hanwu Lei, Erguang Huo
Summary: The catalytic conversion mechanism of guaiacol on the MgO surface, as a model compound of methoxy phenols, was investigated in this study using density functional theory calculations. The results showed that the presence of a pre-adsorbed hydrogen atom on the MgO surface resulted in lower adsorption energy and lower energy barrier for the conversion of guaiacol into o-cresol compared to the clean MgO surface. This indicates that the presence of a hydrogen source promotes the conversion of methoxy phenols into alkylated phenols over the MgO catalyst.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Chi Zhang, Xiurong Yang, Zihan Zhang, Jiachen Li, Wujing Jin, Haixia Ma
Summary: In this study, the decomposition mechanism of ammonium perchlorate (AP) on graphitic carbon nitride (g-C3N4) catalyst was investigated using density functional theory calculation. The main decomposition pathway of AP was found to be HClO4 -> ClO3- -> ClO2- -> ClO- -> Cl-. Additionally, the oxidation of g-C3N4 surface weakened its catalytic capacity for AP decomposition but enhanced its catalytic capacity for the adsorption and dehydrogenation of NH3.
SURFACES AND INTERFACES
(2022)
Article
Engineering, Environmental
Ling Feng, Weiwei Song, Nihal Oturan, Minoo Karbasi, Eric D. van Hullebusch, Giovanni Esposito, Stefanos Giannakis, Mehmet A. Oturan
Summary: This study investigated the removal of the non-steroidal anti-inflammatory drug Naproxen from water using electrochemical advanced oxidation processes. The degradation of Naproxen followed a pseudo-first-order reaction rate kinetic and several reaction intermediates were identified. The study also proposed a detailed oxidation pathway for Naproxen by hydroxyl radicals.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Environmental Sciences
Ruisi Huang, Hongyu Cao, Ting Huang, Hongjiang Li, Qian Tang, Lihao Wang, Xuefang Zheng
Summary: The abuse of fluoroquinolones antibiotics causes resistance and pollution. This study investigates the photodegradation mechanisms and environmental factors affecting the degradation of fleroxacin. Six possible photodegradation reaction paths were proposed and simulated. The main reactions involve the departure of the piperazine ring and the substitution of fluorine atom. Factors such as pH and substances like NaN3 and Ca2+ were found to influence the photodegradation process.
Article
Green & Sustainable Science & Technology
Quoc Khanh Tran, Hoang Vu Ly, Byeongwan Kwon, Seung-Soo Kim, Jinsoo Kim
Summary: The study prepared Ni/γ-Al2O3 and Fe/activated carbon catalysts for the hydrodeoxygenation (HDO) of guaiacol, showcasing different conversion rates under varying calcination temperatures and metal loadings.
Article
Thermodynamics
Chunjiang Liu, Chaoqun Zhou, Yu Wang, Xinghua Liu, Linyu Zhu, Hao Ma, Zhongyue Zhou, Fei Qi
Summary: This study presents a method for gas-phase hydrodeoxygenation of guaiacol into aromatic hydrocarbons using nitrogen-doped carbon-supported palladium as the catalyst under atmospheric pressure, with benzene yield up to 85.1%. The stability and selectivity of the Pd/NC catalyst are maintained during the 6-hour time-on-stream, demonstrating its potential for efficient deoxygenation of lignin model compounds while preserving their aromatic nature.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Chemistry, Physical
Peng Lin, Nannan Niu, Ran Zuo, Yulong Fang, Zhihong Feng
Summary: The study found that there are differences in the adsorption positions and stability of MMAl and DMAlNH2 under different surface conditions, with the adsorption on NH2-covered surfaces being more affected.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Analytical
Chenchen Li, Ding Jiang, Xuping Yang, Arman Amani Babadi, Shuang Wang, Xun Gong
Summary: The study aims to use seaweed-derived biochar as a substrate to selectively adsorb carbonyl compounds from bio-oil in order to address its thermal instability and low heating value caused by its high oxygen content. The interaction between acetone and different nitrogen-rich seaweed-derived carbon models were analyzed using density functional theory. The results provide insights into the adsorption mechanism of seaweed biochar and offer a new approach to reducing the oxygen content of bio-oil and improving its quality.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2023)
Review
Chemistry, Multidisciplinary
Guanyi Chen, Lan Liang, Ning Li, Xukai Lu, Beibei Yan, Zhanjun Cheng
Summary: Bio-oil, as an alternative and promising green energy source, needs to be upgraded through the electrocatalytic hydrogenation (ECH) process due to its nature issues. ECH integrates the advantages of mild operating conditions, no petrochemically derived hydrogen and good controllability, but still faces challenges in determining the dominant steps and exploring efficient electrocatalysts.
Article
Engineering, Chemical
Weiqiang Tang, Hongping Yu, Teng Zhao, Leying Qing, Xiaofei Xu, Shuangliang Zhao
Summary: The newly proposed dynamic reaction density functional theory (DRxDFT) combines classical dynamic DFT with reaction collision theory to describe reaction-diffusion coupling at the nanoscale. The enhancement of reaction efficiency is found to be strongly determined by the degree of coupling between reaction and diffusion, rather than just the increase in reaction or diffusion rate.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Green & Sustainable Science & Technology
Sajjad Hussain, Dhanasekaran Vikraman, Zeesham Abbas, Muhammad Faizan, Sikandar Aftab, Khalid Mujasam Batoo, Hyun-Seok Kim, Kyung-Wan Nam, Jongwan Jung
Summary: In this study, CoNiO2 nanowires (NWs)-embedded MoS2 hybrids were synthesized and found to exhibit superior bifunctional catalytic activity and stability. The strong interfacial contact between CoNiO2 NWs and MoS2 was also observed, contributing to the enhanced electrocatalytic performance. This development of cobalt-based oxide and transition metal dichalcogenide carrier bifunctional electrocatalysts provides a novel approach to enhance overall water splitting.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2023)
Article
Chemistry, Multidisciplinary
Jing Wu, Lei Yang, Xin Liu, Beibei Xiao, Zhimin Ao
Summary: In this study, the nitrogen reduction activity of transition metal decorated bismuthene TM@Bis was fully investigated using density functional theory calculations. It was found that W@Bis exhibited the highest efficiency, with the potential-determining step located at the last protonation step of *NH2 + H++ e- -> *NH3 via the distal mechanism, with a limiting potential (UL) of 0.26 V. Additionally, the dopants Re and Os showed promise as experimental synthesis candidates despite slightly higher UL values of 0.55 V for NRR. The candidates Ti, V, Nb, and Mo had relatively lower UL values of 0.35, 0.37, 0.41, and 0.43 V but may be affected by the side hydrogen evolution reaction. Interestingly, a volcano curve was established between UL and valence electrons of metal elements, with W located at the summit due to the underlying acceptance-back donation mechanism. Therefore, this work provides a fundamental understanding for the design of materials for nitrogen reduction electrocatalysis.
CHINESE CHEMICAL LETTERS
(2023)
Article
Chemistry, Applied
Dong Zhang, Xiaoliang Duan, Hui Sun
Summary: Roasting of flaxseed enhances the antioxidant activities and flavor of its oil, but has limited effect on the phospholipid molecules in the oil. This study systematically explored and compared the phospholipidome in raw, light, and dark roasted flaxseed oils, and their changes. It was found that major classes of phospholipid molecules increased significantly after light roasting, while phosphatidylethanolamine (PE) exhibited a drastic reduction after dark roasting. Quantum chemistry calculation revealed that the Maillard reaction was the main reaction pathway for PE during roasting.
Article
Chemistry, Applied
Kushagra Agrawal, Alberto Roldan, Nanda Kishore, Andrew J. Logsdail
Summary: In this study, the dehydrogenation and dehydration of formic acid on the beta-Mo2C (100) catalyst surface were investigated using time independent density functional theory. It was found that dehydrogenation mechanism is faster and leads to continuous formation of CO2. Temperature-programmed desorption experiments showed that HCOOH adsorption on the surface can achieve high selectivity for CO2 desorption at temperatures below 350 K.
Article
Thermodynamics
Harshal D. Kawale, Nanda Kishore
Summary: The study demonstrates that pyrolysis of Delonix regia and butyl rubber tube waste at 600 degrees C and 1 bar pressure can produce high-quality bio-oil and bio-char. The highest HHV of bio-oil occurs at a DR/TW ratio of 50:50, with the bio-oil mainly consisting of aliphatic and aromatic compounds.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Chemistry, Physical
Anand M. Verma, Laura Laverdure, Marko M. Melander, Karoliina Honkala
Summary: The study investigates the electrocatalytic oxidation of glycerol using gold catalysts under different pH conditions. The findings suggest that activity and selectivity are influenced by the presence of surface-bound hydroxyl groups, with higher activity observed under alkaline conditions and lower selectivity under acidic conditions.
Article
Chemistry, Physical
Kushagra Agrawal, Alberto Roldan, Nanda Kishore, Andrew J. Logsdail
Summary: The hydrodeoxygenation of guaiacol was simulated on a beta-Mo2C surface using density functional theory and microkinetic simulations, showing that phenol formation occurs rapidly on the surface at higher temperatures, despite a slower guaiacol adsorption step.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Article
Agricultural Engineering
D. Rammohan, N. Kishore, R. V. S. Uppaluri
Summary: The pyrolysis of Delonix regia biomass was studied through non-isothermal thermogravimetric experiments, aiming to investigate the kinetic and thermodynamic parameters. Five isoconversional methods were used, and the results showed the range of average activation energy, pre-exponential factor, average enthalpy, and Gibbs free energy. The pyrolysis mechanism was confirmed based on Avrami-Erofeyev, power-law, and reaction according to Criado's master plots.
BIORESOURCE TECHNOLOGY
(2022)
Article
Biotechnology & Applied Microbiology
Sneha Acharya, Nanda Kishore
Summary: In this study, co-liquefaction of Citrus limetta peel and pulp wastes was conducted in a hydrogen-donor solvent, methanol, to efficiently convert the raw materials into higher quality biocrude. The highest biocrude yield of 11.25 wt.% was obtained at 260°C temperature, 30 min residence time, and three different biomass to solvent ratios (1:2, 1:3, and 1:4). Co-liquefaction increased the higher heating value of the biocrude to 25.72 MJ kg-1 at a 1:3 biomass to solvent ratio, indicating its synergistic effect. The biocrude product contained esters, ketones, alcohols, hydrocarbons, and fatty acids as determined by GC-MS analysis. The biochar obtained was mesoporous and can be used for water and soil bioremediation adsorption.
JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY
(2023)
Article
Energy & Fuels
Shivam Gupta, Nanda Kishore, Gaffer Ahmed, Kiran Kumari
Summary: Efficient utilization of woody and leafy biomass waste along with synthetic polymer wastes could contribute to the energy requirement of humans and effective waste management.
BIOMASS CONVERSION AND BIOREFINERY
(2023)
Article
Engineering, Multidisciplinary
Sneha Acharya, Diya Sen Gupta, Nanda Kishore
Summary: This study focuses on the liquefaction of waste Delonix regia biomass and explores its potential applications. By using a co-precipitation catalyst and a hydrogen-donor solvent, the researchers were able to achieve high yields of liquid products with higher heating values. The results also showed that the catalyst effectively reduced the oxygen content of the biocrude during the liquefaction process. Additionally, the solid biochar produced in this process demonstrated good flowability and porosity, making it suitable for soil remediation and wastewater treatment. Compared to other methods, the biocrude obtained in this process has superior physical properties and fuel potential.
RESULTS IN ENGINEERING
(2022)
Article
Green & Sustainable Science & Technology
Gaffer Ahmed, Nanda Kishore
Summary: Pyrolytic conversion of Erythrina indica resulted in the production of bio-oil, biochar, and non-condensable gases. The use of n-hexane as a solvent for fuel phase separation yielded better physiochemical properties compared to dichloromethane. The extracted fuel phases with 30% and 40% n-hexane showed properties similar to regular gasoline.
JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY
(2023)
Article
Engineering, Multidisciplinary
Sirasanagandla Venkata Aravind, Gaffer Ahmed, Nanda Kishore
Summary: The lignocellulosic biomass waste of Delonix regia can be utilized for bio-oil production through pyrolysis, with the use of mixed metal oxide catalysts and organic solvents for separation. Catalytic pyrolysis improves the stability and quality of bio-oil, while solvent separation enhances the fuel properties. The use of n-hexane as solvent yields higher quality fuel fraction compared to dichloromethane, with increased heating value and lower acidity.
RESULTS IN ENGINEERING
(2023)
Article
Engineering, Multidisciplinary
Draksharapu Rammohan, Nanda Kishore, Ramagopal V. S. Uppaluri
Summary: Renewable energy from biomass waste is a viable alternative to depleting fossil fuels, and this study focuses on the kinetics of catalytic pyrolysis of Delonix regia biomass. The experiments were conducted with three different catalysts (zeolite, mixed metal oxides, and supported noble metal) at various loads, using a micro pyrolyzer under non-isothermal conditions. Five isoconversional techniques were used to estimate the kinetic factors and thermodynamic parameters, with the KAS technique yielding the lowest activation energy and frequency factor.
RESULTS IN ENGINEERING
(2023)
Article
Chemistry, Physical
Narra Thejaswini, Praveen Kumar Reddy Annapureddy, Draksharapu Rammohan, Nanda Kishore
Summary: Non-isothermal thermogravimetric tests were conducted on Terminalia chebula to determine the kinetic parameters and evaluate the thermodynamic properties.
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
(2023)
Article
Green & Sustainable Science & Technology
Praveen Kumar Reddy Annapureddy, Nanda Kishore
Summary: Non-isothermal thermogravimetric experiments were conducted to investigate the thermal decomposition of Polyalthia longifolia leaves. The study aimed to determine kinetic triplets and thermodynamic parameters. Five iso-conversional methods were used for kinetic analysis. The results showed that the average activation energy ranged between 211.57 and 231 kJ/mol. The pyrolysis of P. longifolia biomass for bioenergy production was found to be feasible.
JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY
(2023)
Article
Green & Sustainable Science & Technology
Gaffer Ahmed, Nanda Kishore
Summary: Growing concerns over fossil fuel utilization and their impending scarcity have led to a transition towards renewable energy sources. This study focuses on the extraction and characterization of the fuel phase from pyrolysis oil generated from Azadirachta indica biomass. The solvent n-hexane proved to be the superior choice based on various factors such as density, viscosity, calorific value, and selectivity. The extracted fuel phase demonstrated physiochemical comparability to conventional gasoline, showing its potential as a viable alternative to fossil fuels.
Article
Chemistry, Multidisciplinary
Sneha Acharya, Nanda Kishore
Summary: This study reports the liquefaction process and waste management results of Citrus limetta fruit waste in a hydrogen-donor methanol solvent. The biocrude yield from Citrus limetta peel biomass was higher than that from other citrus fruit waste biomasses. The best outcome of this study was the biocrude with higher heating value obtained when the pulp-to-solvent ratio was 1:4.
