Density Functional Theory Investigation for Catalytic Mechanism of Gasoline Alkylation Desulfurization over NKC-9 Ion-Exchange Resin

2013 ◽  
Vol 52 (21) ◽  
pp. 6933-6940 ◽  
Author(s):  
Yu Liu ◽  
Bolun Yang ◽  
Chunhai Yi
Keyword(s):  
Density Functional Theory ◽  
Ion Exchange ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Exchange Resin ◽  
Ion Exchange Resin ◽  
Functional Theory

scholarly journals An Amberlite IRA-400 Cl− ion-exchange resin modified with Prosopis juliflora seeds as an efficient Pb2+ adsorbent: adsorption, kinetics, thermodynamics, and computational modeling studies by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 4478-4488
Author(s):  
Sivaprakasam Anbazhagan ◽  
Venugopal Thiruvengadam ◽  
Anandhakumar Sukeri
Keyword(s):  
Density Functional Theory ◽  
Ion Exchange ◽  
Computational Modeling ◽  
Removal Efficiency ◽  
Adsorption Kinetics ◽  
Density Functional ◽  
Exchange Resin ◽  
Ion Exchange Resin ◽  
Prosopis Juliflora ◽  
Functional Theory

We have demonstrated a high Pb2+ removal efficiency (73.45%) from wastewater using a Prosopis juliflora-seed-modified Amberlite IRA-400 Cl− ion-exchange resin (SMA resin).

Mechanistic Study of the Cooperative Palladium/Lewis Acid-Catalyzed Transfer Hydrocyanation Reaction: The Origin of the Regioselectivity

2021 ◽  
Author(s):  
Dandan Jiang ◽  
Xiaojun Li ◽  
Jiali Cai ◽  
Yuna Bai ◽  
Lixiong Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Lewis Acid ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Terminal Alkenes ◽  
Acid Catalyzed ◽  
Insight Into

Density functional theory (DFT) calculations have been performed to gain insight into the catalytic mechanism of the Palladium/Lewis acid-catalyzed transfer hydrocyanation of terminal alkenes to reach the linear alkyl nitrile...

DFT studies on the mechanism of veratryl alcohol oxidation catalyzed by Cu–phen complexes

RSC Advances ◽  
2014 ◽  
Vol 4 (58) ◽  
pp. 30558-30565 ◽  
Author(s):  
Lisha Ma ◽  
Qiancheng Zhang ◽  
Lin Cheng ◽  
Zhijian Wu ◽  
Jucai Yang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Veratryl Alcohol ◽  
Alcohol Oxidation ◽  
Reaction Process ◽  
Dft Studies ◽  
Functional Theory

Density functional theory (DFT) calculations have been performed to investigate the catalytic mechanism for the oxidation of veratryl alcohol to veratraldehyde by Cu–phen catalyst. In this work, the most favorable mechanism has been predicted and we hope the obtained results could provide useful insights for the reaction process.

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