A DFT and microkinetic study of propylene oxide selectivity over copper-based catalysts: effects of copper valence states

2020 ◽  
Vol 10 (22) ◽  
pp. 7640-7651
Author(s):  
Tian-Tian Xiao ◽  
Gui-Chang Wang
Keyword(s):  
Selective Oxidation ◽  
Propylene Oxide ◽  
High Performance ◽  
Valence States ◽  
Copper Valence ◽  
Scientific Fields

The development of high-performance copper-based catalysts is critical for the selective oxidation of propylene in both technology and scientific fields.

A one-step strategy for aliphatic poly(carbonate-ester)s with high performance derived from CO2 , propylene oxide and l -lactide

2016 ◽  
Vol 28 (6) ◽  
pp. 736-741 ◽  
Author(s):  
Pengfei Song ◽  
Haidong Xu ◽  
Xudong Mao ◽  
Xiaojun Liu ◽  
Lei Wang
Keyword(s):  
Propylene Oxide ◽  
High Performance ◽  
One Step ◽  
Poly Carbonate

scholarly journals High performance of Au/ZTC based catalysts for the selective oxidation of bio-derivative furfural to 2-furoic acid

2021 ◽  
Vol 149 ◽  
pp. 106234
Author(s):  
Georgia Papanikolaou ◽  
Paola Lanzafame ◽  
Siglinda Perathoner ◽  
Gabriele Centi ◽  
Daniela Cozza ◽  
...  
Keyword(s):  
Selective Oxidation ◽  
High Performance ◽  
Furoic Acid

High-performance ultralow dielectric constant carbon-bridged mesoporous organosilica films for advanced interconnects

2014 ◽  
Vol 2 (32) ◽  
pp. 6502-6510 ◽  
Author(s):  
Tao Jiang ◽  
Bao Zhu ◽  
Shi-Jin Ding ◽  
Zhongyong Fan ◽  
David Wei Zhang
Keyword(s):  
Dielectric Constant ◽  
Ethylene Oxide ◽  
Propylene Oxide ◽  
High Performance ◽  
Mesoporous Organosilica ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene ◽  
Poly Propylene

Mesoporous organosilica (MO) films are prepared using precursor 1,2-bis(triethoxysilyl)ethane (BTEE) and porogen template poly(ethylene oxide)–poly(propylene oxide)–poly(ethylene oxide) (P123).

scholarly journals Experimenting with reproducibility in bioinformatics

2017 ◽  
Author(s):  
Yang-Min Kim ◽  
Jean-Baptiste Poline ◽  
Guillaume Dumas
Keyword(s):  
High Performance ◽  
Scientific Activity ◽  
Scientific Data ◽  
The Individual ◽  
High Performance Computing Cluster ◽  
Performance Computing ◽  
Scientific Fields ◽  
Research Efficiency

AbstractReproducibility has been shown to be limited in many scientific fields. This question is a fundamental tenet of the scientific activity, but the related issues of reusability of scientific data are poorly documented. Here, we present a case study of our attempt to reproduce a promising bioinformatics method [1] and illustrate the challenges to use a published method for which code and data were available. First, we tried to re-run the analysis with the code and data provided by the authors. Second, we reimplemented the method in Python to avoid dependency on a MATLAB licence and ease the execution of the code on HPCC (High-Performance Computing Cluster). Third, we assessed reusability of our reimplementation and the quality of our documentation. Then, we experimented with our own software and tested how easy it would be to start from our implementation to reproduce the results, hence attempting to estimate the robustness of the reproducibility. Finally, in a second part, we propose solutions from this case study and other observations to improve reproducibility and research efficiency at the individual and collective level.Availabilitylast version of StratiPy (Python) with two examples of reproducibility are available at GitHub [2][email protected]

scholarly journals Zeolite-supported ultra-small nickel as catalyst for selective oxidation of methane to syngas

2020 ◽  
Vol 3 (1) ◽  
Author(s):  
Shuhei Yasuda ◽  
Ryota Osuga ◽  
Yusuke Kunitake ◽  
Kazuya Kato ◽  
Atsushi Fukuoka ◽  
...  
Keyword(s):  
Particle Size ◽  
Selective Oxidation ◽  
High Performance ◽  
Carbon Deposition ◽  
Solid Catalyst ◽  
Impregnation Method ◽  
Supported Nickel Catalyst ◽  
Oxidation Of Methane ◽  
High Durability ◽  
Type Zeolite

Abstract The development of simple catalysts with high performance in the selective oxidation of methane to syngas at low temperature has attracted much attention. Here we report a nickel-based solid catalyst for the oxidation of methane, synthesised by a facile impregnation method. Highly dispersed ultra-small NiO particles of 1.6 nm in size are successfully formed on the MOR-type zeolite. The zeolite–supported nickel catalyst gives continuously 97–98% methane conversion, 91–92% of CO yield with a H2/CO ratio of 2.0, and high durability without serious carbon deposition onto the catalyst at 973 K. DFT calculations demonstrate the effect of NiO particle size on the C-H dissociation process of CH4. A decrease in the NiO particle size enhances the production of oxygen originating from the NiO nanoparticles, which contributes to the oxidation of methane under a reductive environment, effectively producing syngas.

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