scholarly journals Experimental and theoretical study for CO2 activation and chemical fixation with epoxides

RSC Advances ◽  
2019 ◽  
Vol 9 (23) ◽  
pp. 13122-13127 ◽  
Author(s):  
Jinwei Gao ◽  
Liuyi Li ◽  
Caiyan Cui ◽  
Muhammad Asad Ziaee ◽  
Yaqiong Gong ◽  
...  
Keyword(s):  
Theoretical Calculation ◽  
Theoretical Study ◽  
Co2 Activation ◽  
Chemical Fixation ◽  
Metal Free

NEt3/NBu4Br works as an excellent metal-free catalyst for CO2 cycloaddition with epoxides and the detailed process of CO2 activation by NEt3 is first studied by theoretical calculation.

scholarly journals Theoretical Study on the Degree of CO2 Activation in CO2-Coordinated Ni(0) Complexes

ACS Omega ◽  
2021 ◽  
Author(s):  
Joonho Park ◽  
Moses Cho ◽  
Young Min Rhee ◽  
Yousung Jung
Keyword(s):  
Theoretical Study ◽  
Co2 Activation

scholarly journals From CO2 activation to catalytic reduction: a metal-free approach

2020 ◽  
Vol 11 (39) ◽  
pp. 10571-10593 ◽  
Author(s):  
Sreejyothi P. ◽  
Swadhin K. Mandal
Keyword(s):  
Catalytic Reduction ◽  
Review Article ◽  
Co2 Activation ◽  
Metal Free

This review article documents the key developments in the metal-free catalytic reduction of CO2 into various energy intensive chemicals and fuels, and reductive functionalization of CO2 for the formation of new C–N bonds.

Mechanism of N-heterocyclic carbene-catalyzed chemical fixation of CO2 with aziridines: a theoretical study

RSC Advances ◽  
2014 ◽  
Vol 4 (33) ◽  
pp. 17236-17244 ◽  
Author(s):  
Weiyi Li ◽  
Dongfeng Huang ◽  
Yajing Lv
Keyword(s):  
Theoretical Study ◽  
Active Species ◽  
Catalytic Cycle ◽  
Catalyst Precursor ◽  
Chemical Fixation

Free NHC is a catalyst precursor, while the carboxylate intermediate is the active species in the catalytic cycle.

scholarly journals Catalytic Conversion of Carbon Dioxide through C-N Bond Formation

Molecules ◽  
2019 ◽  
Vol 24 (1) ◽  
pp. 182 ◽  
Author(s):  
Jing-Yuan Li ◽  
Qing-Wen Song ◽  
Kan Zhang ◽  
Ping Liu
Keyword(s):  
Carbon Dioxide ◽  
Catalytic Mechanism ◽  
Bond Formation ◽  
Catalytic Efficiency ◽  
Chemical Fixation ◽  
Catalytic Systems ◽  
Formation Reaction ◽  
Metal Free ◽  
The Past ◽  
Regulatory Strategies

From the viewpoint of green chemistry and sustainable development, it is of great significance to synthesize chemicals from CO2 as C1 source through C-N bond formation. During the past several decade years, many studies on C-N bond formation reaction were involved, and many efforts have been made on the theory. Nevertheless, several great challenges such as thermodynamic limitation, low catalytic efficiency and selectivity, and high pressure etc. are still suffered. Herein, recent advances are highlighted on the development of catalytic methods for chemical fixation of CO2 to various chemicals through C-N bond formation. Meanwhile, the catalytic systems (metal and metal-free catalysis), strategies and catalytic mechanism are summarized and discussed in detail. Besides, this review also covers some novel synthetic strategies to urethanes based on amines and CO2. Finally, the regulatory strategies on functionalization of CO2 for N-methylation/N-formylation of amines with phenylsilane and heterogeneous catalysis N-methylation of amines with CO2 and H2 are emphasized.

scholarly journals A theoretical study on the formation and oxidation mechanism of hydroxyalkylsulfonate in the atmospheric aqueous phase

RSC Advances ◽  
2019 ◽  
Vol 9 (47) ◽  
pp. 27334-27340 ◽  
Author(s):  
Danna Zhang ◽  
Guochun Lv ◽  
Xiaomin Sun ◽  
Chenxi Zhang ◽  
Zhiqiang Li
Keyword(s):  
Theoretical Calculation ◽  
Aqueous Phase ◽  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Organosulfur Compound

We report the formation of an important organosulfur compound HMS and its oxidation using theoretical calculation.

Chemical fixation of carbon dioxide catalyzed via covalent triazine frameworks as metal free heterogeneous catalysts without a cocatalyst

2019 ◽  
Vol 7 (45) ◽  
pp. 26071-26076 ◽  
Author(s):  
Yi-Meng Li ◽  
Li Yang ◽  
Lei Sun ◽  
Lei Ma ◽  
Wei-Qiao Deng ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Heterogeneous Catalysts ◽  
Chemical Fixation ◽  
Co Catalyst ◽  
Metal Free ◽  
Mild Conditions ◽  
Fixation Of Carbon Dioxide

2,5-DCP-CTF performs as an efficient metal-free catalyst in the chemical fixation of CO2 under mild conditions without the employment of any co-catalyst.

scholarly journals Theoretical Study of a Thermophysical Property of Molten Semiconductors

2011 ◽  
Vol 2011 ◽  
pp. 1-5 ◽  
Author(s):  
Fathi Aqra ◽  
Ahmed Ayyad
Keyword(s):  
Experimental Data ◽  
Surface Tension ◽  
High Temperature ◽  
Theoretical Calculation ◽  
Theoretical Approach ◽  
Theoretical Study ◽  
Molten Silicon ◽  
Surface Tension Data ◽  
Silicon And Germanium ◽  
Calculated Temperature Dependence

This paper deals with theoretical approach to surface tension of molten silicon and germanium, and contributes to this field, which is very important. A theoretical calculation for determining the surface tension of high-temperature semiconductor melts, such as molten silicon and germanium, in the temperature range 1687–1825 K and 1211–1400 K, respectively, is described. The calculated temperature-dependence surface tension data for both Si and Ge are expressed as and (mJ m−2), respectively. These values are in consistence with the reported experimental data (720–875 for Si and 560–632 mJ m−2 for Ge). The calculated surface tension for both elements decreases linearly with temperature.

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