Rational design of efficient metal-free catalysts for peroxymonosulfate activation: Selective degradation of organic contaminants via a dual nonradical reaction pathway

2020 ◽  
Vol 398 ◽  
pp. 122808 ◽  
Author(s):  
Jiaxing Qin ◽  
Lei Dai ◽  
Penghui Shi ◽  
Jinchen Fan ◽  
Yulin Min ◽  
...  
Keyword(s):  
Organic Contaminants ◽  
Rational Design ◽  
Reaction Pathway ◽  
Metal Free ◽  
Selective Degradation

Highly efficient metal-free electro-Fenton degradation of organic contaminants on a bifunctional catalyst

2021 ◽  
Vol 416 ◽  
pp. 125859
Author(s):  
Xin Qin ◽  
Kun Zhao ◽  
Xie Quan ◽  
Peike Cao ◽  
Shuo Chen ◽  
...  
Keyword(s):  
Organic Contaminants ◽  
Bifunctional Catalyst ◽  
Metal Free ◽  
Highly Efficient

scholarly journals SET activation of nitroarenes by 2-azaallyl anions as a straightforward access to 2,5-dihydro-1,2,4-oxadiazoles

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Dong Zou ◽  
Lishe Gan ◽  
Fan Yang ◽  
Huan Wang ◽  
Youge Pu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Experimental Evidence ◽  
Radical Anion ◽  
Reaction Pathway ◽  
Cycloaddition Reaction ◽  
Electron Donors ◽  
Ring Closure ◽  
Computational Studies ◽  
Metal Free ◽  
Radical Coupling

AbstractThe use of nitroarenes as amino sources in synthesis is challenging. Herein is reported an unusual, straightforward, and transition metal-free method for the net [3 + 2]-cycloaddition reaction of 2-azaallyl anions with nitroarenes. The products of this reaction are diverse 2,5-dihydro-1,2,4-oxadiazoles (>40 examples, up to 95% yield). This method does not require an external reductant to reduce nitroarenes, nor does it employ nitrosoarenes, which are often used in N–O cycloadditions. Instead, it is proposed that the 2-azaallyl anions, which behave as super electron donors (SEDs), deliver an electron to the nitroarene to generate a nitroarene radical anion. A downstream 2-azaallyl radical coupling with a newly formed nitrosoarene is followed by ring closure to afford the observed products. This proposed reaction pathway is supported by computational studies and experimental evidence. Overall, this method uses readily available materials, is green, and exhibits a broad scope.

scholarly journals Rational Design and Testing of Anti-Knock Additives

Energies ◽  
2020 ◽  
Vol 13 (18) ◽  
pp. 4923
Author(s):  
Andrew D. Ure ◽  
Manik K. Ghosh ◽  
Maria Rappo ◽  
Roland Dauphin ◽  
Stephen Dooley
Keyword(s):  
Rational Design ◽  
Reaction Pathway ◽  
Cetane Number ◽  
Research Octane Number ◽  
Ignition Quality ◽  
Ignition Quality Tester ◽  
Generic Design ◽  
The Relationship ◽  
Design And Testing

An innovative and informed methodology for the rational design and testing of anti-knock additives is reported. Interaction of the additives with OH● and HO2● is identified as the key reaction pathway by which non-metallic anti-knock additives are proposed to operate. Based on this mechanism, a set of generic design criteria for anti-knock additives is outlined. It is suggested that these additives should contain a weak X-H bond and form stable radical species after hydrogen atom abstraction. A set of molecular structural, thermodynamic, and kinetic quantities that pertain to the propensity of the additive to inhibit knock by this mechanism are identified and determined for a set of 12 phenolic model compounds. The series of structural analogues was carefully selected such that the physical thermodynamic and kinetic quantities could be systematically varied. The efficacy of these molecules as anti-knock additives was demonstrated through the determination of the research octane number (RON) and the derived cetane number(DCN), measured using an ignition quality tester (IQT), of a RON 95 gasoline treated with 1 mole % of the additive. The use of the IQT allows the anti-knock properties of potential additives to be studied on one tenth of the scale, compared to the analogous RON measurement. Using multiple linear regression, the relationship between DCN/RON and the theoretically determined quantities is studied. The overall methodology reported is proposed as an informed alternative to the non-directed experimental screening approach typically adopted in the development of fuel additives.

Atomically dispersed Ni as the active site towards selective hydrogenation of nitroarenes

2019 ◽  
Vol 21 (3) ◽  
pp. 704-711 ◽  
Author(s):  
Fan Yang ◽  
Minjian Wang ◽  
Wei Liu ◽  
Bin Yang ◽  
Ying Wang ◽  
...  
Keyword(s):  
Noble Metal ◽  
Catalytic Hydrogenation ◽  
Selective Hydrogenation ◽  
Porous Carbon ◽  
Active Site ◽  
Active Sites ◽  
Rational Design ◽  
Metal Free

Noble-metal-free catalytic hydrogenation of nitroarenes is achieved through the rational design of atomically dispersed Ni sites on N-doped porous carbon. The outstanding activity of the catalyst originates from the atomic dispersion of Ni active sites with a high Ni–N3 content.

Rational design of carbon-based metal-free catalysts for electrochemical carbon dioxide reduction: A review

2019 ◽  
Vol 36 ◽  
pp. 95-105 ◽  
Author(s):  
Song Liu ◽  
Hongbin Yang ◽  
Xiong Su ◽  
Jie Ding ◽  
Qing Mao ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Rational Design ◽  
Carbon Dioxide Reduction ◽  
Metal Free ◽  
Carbon Based

scholarly journals Metal-free graphene-based catalytic membrane for degradation of organic contaminants by persulfate activation

2019 ◽  
Vol 369 ◽  
pp. 223-232 ◽  
Author(s):  
Marta Pedrosa ◽  
Goran Drazic ◽  
Pedro B. Tavares ◽  
José L. Figueiredo ◽  
Adrián M.T. Silva
Keyword(s):  
Organic Contaminants ◽  
Catalytic Membrane ◽  
Metal Free ◽  
Free Graphene ◽  
Persulfate Activation

scholarly journals Rational design of silicon-based composites for high-energy storage devices

2016 ◽  
Vol 4 (15) ◽  
pp. 5366-5384 ◽  
Author(s):  
Jung Kyoo Lee ◽  
Changil Oh ◽  
Nahyeon Kim ◽  
Jang-Yeon Hwang ◽  
Yang-Kook Sun
Keyword(s):  
Anode Materials ◽  
Rational Design ◽  
Lithium Ion ◽  
High Energy ◽  
Energy Storage Devices ◽  
Storage Devices ◽  
Metal Free ◽  
Battery Systems ◽  
Silicon Based ◽  
High Energy Storage

Silicon-based composites are very promising anode materials not only for boosting the energy density of lithium-ion batteries (LIBs) but for realizing Li metal-free new battery systems such as Li–S and Li–O2.

scholarly journals Covalent organic frameworks in Lieb lattice for tunable photocatalytic water splitting under visible light

2021 ◽  
Author(s):  
Hongde Yu ◽  
Dong Wang
Keyword(s):  
Hydrogen Production ◽  
Water Splitting ◽  
Active Sites ◽  
Rational Design ◽  
Near Infrared ◽  
Band Alignment ◽  
Covalent Organic Frameworks ◽  
Photocatalytic Water Splitting ◽  
Metal Free ◽  
Lieb Lattice

Covalent organic frameworks (COFs) with highly designable skeleton and inherent pores have emerged as promising organic photocatalysts for hydrogen production. However, inefficient solar light harvesting, strong excitonic effect, and the lack of active sites still pose major challenges to the rational design of COFs for efficient photocatalytic water splitting and the structure-property relationship has not been established. In this work, we investigated the fundamental mechanism of photoelectrochemical conversion in fully conjugated donor (D)-acceptor (A) COFs in Lieb lattice and proposed a facile strategy to achieve broad visible and near-infrared absorption, prompt exciton dissociation, tunable band alignment for overall water splitting, and metal-free catalysis of hydrogen production. Interestingly, we found that the exciton binding energy was substantially reduced with the narrowing of optical band gap and the increase of static dielectric constant. Further, we unraveled that the hydrogen bond played a vital role in suppressing the overpotential for hydrogen evolution reaction to enable metal-free catalysis. These findings not only highlight a novel route to modulating electronic properties of COFs towards high photocatalytic activity for water splitting, but also offer tremendous opportunities to design metal-free catalysts for other chemical transformations.

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