scholarly journals Sustainable production of benzene from lignin

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Qinglei Meng ◽  
Jiang Yan ◽  
Ruizhi Wu ◽  
Huizhen Liu ◽  
Yang Sun ◽  
...  
Keyword(s):  
High Performance ◽  
Density Functional ◽  
Water System ◽  
Density Functional Theory Calculations ◽  
Efficient Production ◽  
Functional Theory ◽  
Hy Zeolite ◽  
High Silica ◽  
Acid Catalyzed

AbstractBenzene is a widely used commodity chemical, which is currently produced from fossil resources. Lignin, a waste from lignocellulosic biomass industry, is the most abundant renewable source of benzene ring in nature. Efficient production of benzene from lignin, which requires total transformation of Csp2-Csp3/Csp2-O into C-H bonds without side hydrogenation, is of great importance, but has not been realized. Here, we report that high-silica HY zeolite supported RuW alloy catalyst enables in situ refining of lignin, exclusively to benzene via coupling Bronsted acid catalyzed transformation of the Csp2-Csp3 bonds on the local structure of lignin molecule and RuW catalyzed hydrogenolysis of the Csp2-O bonds using the locally abstracted hydrogen from lignin molecule, affording a benzene yield of 18.8% on lignin weight basis in water system. The reaction mechanism is elucidated in detail by combination of control experiments and density functional theory calculations. The high-performance protocol can be readily scaled up to produce 8.5 g of benzene product from 50.0 g lignin without any saturation byproducts. This work opens the way to produce benzene using lignin as the feedstock efficiently.

In Situ Exsolved Au Nanoparticles from Perovskite Oxide for Efficient Epoxidation of Styrene

2021 ◽  
Author(s):  
Yang Gao ◽  
Xing Chen ◽  
Shuqi Hu ◽  
Shiguo Zhang
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Analysis ◽  
Density Functional ◽  
Au Nanoparticles ◽  
Oxide Catalyst ◽  
Density Functional Theory Calculations ◽  
Average Diameter ◽  
Perovskite Oxide ◽  
Functional Theory

Au-doped SrTiO3 perovskite oxide catalyst (Sr0.995Au0.005TiO3-δ) has been designed and synthesized based on thermodynamic analysis and density functional theory calculations. During reduction, Au nanoparticles with an average diameter of 2...

Investigation of Structural Evolution of Li1.1V3O8 by In Situ X-ray Diffraction and Density Functional Theory Calculations

2017 ◽  
Vol 29 (5) ◽  
pp. 2364-2373 ◽  
Author(s):  
Qing Zhang ◽  
Alexander B. Brady ◽  
Christopher J. Pelliccione ◽  
David C. Bock ◽  
Andrea M. Bruck ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Evolution ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

scholarly journals Partially ordered state of ice XV

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
K. Komatsu ◽  
F. Noritake ◽  
S. Machida ◽  
A. Sano-Furukawa ◽  
T. Hattori ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dielectric Measurement ◽  
Functional Theory ◽  
Ordered Structures ◽  
Partially Ordered ◽  
The Rich ◽  
Ordered State

Abstract Most ice polymorphs have order–disorder “pairs” in terms of hydrogen positions, which contributes to the rich variety of ice polymorphs; in fact, three recently discovered polymorphs— ices XIII, XIV, and XV—are ordered counter forms to already identified disordered phases. Despite the considerable effort to understand order–disorder transition in ice crystals, there is an inconsistency among the various experiments and calculations for ice XV, the ordered counter form of ice VI, i.e., neutron diffraction observations suggest antiferroelectrically ordered structures, which disagree with dielectric measurement and theoretical studies, implying ferroelectrically ordered structures. Here we investigate in-situ neutron diffraction measurements and density functional theory calculations to revisit the structure and stability of ice XV. We find that none of the completely ordered configurations are particular favored; instead, partially ordered states are established as a mixture of ordered domains in disordered ice VI. This scenario in which several kinds of ordered configuration coexist dispels the contradictions in previous studies. It means that the order–disorder pairs in ice polymorphs are not one-to-one correspondent pairs but rather have one-to-n correspondence, where there are n possible configurations at finite temperature.

High-performance III–VI monolayer transistors for flexible devices

2020 ◽  
Vol 22 (13) ◽  
pp. 7039-7047 ◽  
Author(s):  
Jianhui Chen ◽  
Shuchang Cai ◽  
Rui Xiong ◽  
Baisheng Sa ◽  
Cuilian Wen ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Quantum Transport ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Device Performance ◽  
Functional Theory ◽  
Group Iii ◽  
Flexible Devices

The mechanical properties of group III–VI monolayers and sub-10 nm scale device performance of corresponding MOSFETs have been investigated by using density functional theory calculations as well as ab initio quantum transport simulations.

Synthesis, characterization, X-ray structure, and mixed-valence states of trans-dichlorotin(IV)-5,10,15,20-tetraferrocenylporphyrin

2011 ◽  
Vol 15 (07n08) ◽  
pp. 612-621 ◽  
Author(s):  
Pavlo V. Solntsev ◽  
Ben D. Neisen ◽  
Jared R. Sabin ◽  
Nikolay N. Gerasimchuk ◽  
Victor N. Nemykin
Keyword(s):  
Density Functional ◽  
Mixed Valence ◽  
Nir Spectroscopy ◽  
Density Functional Theory Calculations ◽  
Chemical Oxidation ◽  
Functional Theory ◽  
X Ray ◽  
Valence States ◽  
In Trans

Reaction between H2TFcP (TFcP2- is a dianion of 5,10,15,20-tetraferrocenylporphyrin) with tin(II) chloride results in formation of the trans- Cl2SnTFcP complex, which was characterized by UV-vis, MCD, 1H and 13C NMR, and APCI MS methods. X-ray single crystal analysis was used to determine the structure of the target compound. Crystallography reveals a very unusual α,α,β,β-conformation of the ferrocene groups and largely planar structure of the porphyrin macrocycle. Density functional theory calculations predict that the HOMO in trans- Cl2SnTFcP is predominantly ferrocene centered, while LUMO is primarily localized over the porphyrin core. Redox properties of the trans- Cl2SnTFcP complex were investigated using electrochemical (CV and DPV), spectroelectrochemical, and chemical oxidation approaches. Electrochemical experiments conducted in low-polarity solvent using non-coordinating electrolyte reveal the sequential oxidation of ferrocene substituents along with porphyrin-based single-electron oxidation and reduction processes. The first ferrocene oxidation process is separated by 130 mV from the next three ferrocene based oxidations, which are more closely spaced. Mixed-valence [trans- Cl2SnTFcP]+ was generated in situ by spectroelectrochemical and chemical oxidation approaches and characterized by UV-vis-NIR spectroscopy.

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