Article
Chemistry, Physical
Emilio C. Schiesser, Elodie Blanco, Ana Belen Dongil, Ximena Zarate, Mario Saavedra-Torres, Eduardo Schott, Roberto Canales, Nestor Escalona
Summary: The catalytic hydrodeoxygenations of furfural and guaiacol, as well as their mixture, were studied over a Ni/SiO2 catalyst. Guaiacol was found to increase the reaction rate of furfural and slightly change the selectivity of products, attributed to the migration of the hydroxyl group to furfural. These effects would be enhanced by increasing the guaiacol concentration, which could act as a stabilizing agent inhibiting coke formation.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Dongliang Liu, Erum Pervaiz, Samira Adimi, Tiju Thomas, Fengdong Qu, Chaozhu Huang, Rui Wang, Heng Jiang, Minghui Yang
Summary: The study found that the decorated W atom in direct vicinity of pre-adsorbed oxygen is the best site for acetone adsorption on the W-Co3O4 (111) surface. This modification of the W atom leads to a narrower energy band gap, altered electronic properties, and increased number of transferred electrons.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Robert Bavisotto, Nicholas Hopper, Alejandro Boscoboinik, Quintus Owen, Wilfred T. Tysoe
Summary: Electron and X-ray diffraction, electron microscopy, and reflection-absorption infrared spectroscopy are used to study the structures of thin organic films on metal substrates. The chemical nature and molecular conformations of the film can be determined from the vibrational frequencies, and the film orientation can be obtained using infrared selection rules. The study on furfural adsorbed on gold and palladium substrates shows that the substrate reactivity influences the film structure, with changes in the furfural film's conformation and order observed with variations in film thickness and temperature.
Article
Chemistry, Physical
Jian Wang, Cun-Qin Lv, Jian-Hong Liu, Rong-Rong Ren, Gui-Chang Wang
Summary: This study demonstrates the importance of solvent effect in catalytic reactions, with methanol being able to enhance adsorption strength of reaction species and improve activity and selectivity in the hydrogenation of furfural over Pt(111). The presence of methanol contributes to a less thermochemical dehydrogenation of furfural and inhibits the dehydrogenation reaction, leading to higher activity and selectivity. Microkinetic model simulations showed that hydrogenation in methanol exhibited higher activity and selectivity compared to other solvents like vapor and toluene, indicating that a solvent with relatively strong polarity may favor the selective hydrogenation of furfural.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Energy & Fuels
Hao-ze Chen, Ji Liu, Wen-tao Li, Bin Hu, Xin-ru Liu, Yang-wen Wu, Bing Zhang, Qiang Lu
Summary: A study was conducted to investigate the decarbonylation mechanism of furfural (FF) over single-site and multi-site Ni/MgO surfaces. It was found that Ni doping can modify the electronic density of MgO, leading to favorable electronic configurations for FF adsorption. The study also revealed that the multi-site Ni/MgO catalyst has better catalytic activity in the C-C bond-breaking-induced pathway. In addition, potential decarbonylation catalysts doped by diverse metals over the MgO surface were examined, and Ni/MgO showed excellent decarbonylation performance comparable to Pt/MgO catalyst.
Article
Materials Science, Coatings & Films
Robert Bavisotto, Sree Pradipta Roy, Wilfred T. Tysoe
Summary: The surface chemistry of furfural on a Pd(111) single-crystal surface was investigated to understand the catalytic conversion of furfural to value-added products. The adsorption and subsequent reactions of furfural were studied using reflection-absorption infrared spectroscopy, revealing the formation of intermediate species and the production of CO and propylene.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2022)
Article
Chemistry, Physical
Saddam Al-Hammadi, Gabriel da Silva
Summary: This study investigates the decomposition and isomerization of furfural in the gas phase, revealing new reaction channels and product formation pathways. A model is developed to describe reaction kinetics and predict product formation at high temperatures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Review
Engineering, Chemical
Zhiwei Jiang, Di Hu, Zhiyue Zhao, Zixiao Yi, Zuo Chen, Kai Yan
Summary: This review summarizes the reaction mechanism and catalytic systems developed for the generation of furfural and levulinic acid, with a focus on the different catalytic systems for their synthesis. The corresponding challenges and outlooks are also observed and discussed.
Article
Materials Science, Multidisciplinary
Xiaoyu Han, Nikolas Kaltsoyannis
Summary: The effect of the Hubbard U parameter on the properties of bulk PuO2 and its {111} surface was investigated using periodic boundary condition PBE+U calculations. Comparison with experimental data was conducted for various properties, including band gap, lattice parameter, hybridization of Pu 5 f and O 2 p states, peak separation in the valence band, and surface work function. A U value of 3 eV was recommended and used to study the reactions of H2O and NO on PuO2 {111}, both individually and sequentially. The role of Pu 5 f band centre and its relation to the Fermi level were found to be significant in determining the reactions.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Qixuan Lin, Qiwen Zhan, Rui Li, Shouwei Liao, Junli Ren, Feng Peng, Libo Li
Summary: This study investigates the solvent effect on furfural production from xylose in biphasic systems, comparing the efficiency of six commonly used solvents. The DCM/H2O system shows the highest furfural yield, with solvation free energy playing a crucial role in determining the conversion efficiency.
Article
Chemistry, Multidisciplinary
Yingzhe Yu, Peng Ji, Weiwei Zhang, Kuiwei Yang, Minhua Zhang
Summary: Obtaining synthetic natural gas from coal is an effective method to address the contradiction between supply and demand of natural gas, achieve clean and efficient utilization of coal, and promote energy transformation. The research reveals that Ni-based catalysts, particularly Ni3Fe(211)-AB, exhibit significant activity in the CO methanation process.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Energy & Fuels
Liming Kang, Xin Chen, Qiang Ke
Summary: Density functional theory methods were employed to investigate the mechanism of CO2 methanation on Ni3Fe (111) surface, revealing the excellent catalytic activity and high selectivity of Ni3Fe (111) surface, as well as its ability to effectively suppress carbon deposition.
JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING
(2021)
Article
Materials Science, Multidisciplinary
Yuta Kataoka, Jun Haruyama, Osamu Sugino
Summary: We calculated the diffusion coefficient of hydrogen on metal surfaces using a method that combines diagonalization of the potential energy surface with transition state theory. By including quantum effects and entropy effects in the transition state theory without stochastic simulations, our method provides more accurate results. However, more sophisticated quantum mechanical schemes are needed for cryogenic temperatures.
Article
Chemistry, Physical
Aleksandra Selivanova, Andrey A. Saraev, Vasily V. Kaichev
Summary: The oxidation of ethanol on a Pt(1 1 1) single crystal surface was investigated using PM-IRRAS at near-ambient pressures. The study monitored reaction intermediates and the main reaction products in the gas phase, as well as adsorbed species on the platinum surface, during stepwise heating from room temperature to 600 K. The results showed that ethanol oxidation starts at 330 K, with acetaldehyde, acetic acid, CO2, and water detected as gas-phase products. Surface intermediates such as adsorbed acetaldehyde and ethoxy-groups were observed at low temperatures, while carbonates were the only surface intermediates at higher temperatures.
APPLIED SURFACE SCIENCE
(2023)
Article
Energy & Fuels
Bin Hu, Wen-luan Xie, Yu-ting Wu, Ji Liu, Shan-wei Ma, Ti-peng Wang, Shu Zheng, Qiang Lu
Summary: Furfural (FF) is a promising platform compound that can be selectively produced by the fast pyrolysis of xylan-based biomass in the presence of zinc chloride (ZnCl2). The catalytic effect of ZnCl2 on the pyrolysis reactions involves binding of Zn and O atoms initially, with electron exchange between them, promoting FF formation. The distinct influence of ZnCl2 on different reactions changes the rate-determining steps and alters the competitiveness of FF formation pathways.