scholarly journals Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism

ACS Omega ◽  
2019 ◽  
Vol 4 (2) ◽  
pp. 2596-2609 ◽  
Author(s):  
Nozomi Takagi ◽  
Kazuya Ishimura ◽  
Hiroki Miura ◽  
Tetsuya Shishido ◽  
Ryoichi Fukuda ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
No Reduction ◽  
No Reduction By Co ◽  
Theoretical Insight ◽  
Insight Into

Further theoretical insight into the reaction mechanism of the hepatitis C NS3/NS4A serine protease

2015 ◽  
Vol 619 ◽  
pp. 97-102 ◽  
Author(s):  
José Ángel Martínez-González ◽  
Alex Rodríguez ◽  
María Pilar Puyuelo ◽  
Miguel González ◽  
Rodrigo Martínez
Keyword(s):  
Hepatitis C ◽  
Reaction Mechanism ◽  
Serine Protease ◽  
Theoretical Insight ◽  
Insight Into

A combined DRIFTS and MS study on reaction mechanism of NO reduction by CO over NiO/CeO2 catalyst

2009 ◽  
Vol 90 (3-4) ◽  
pp. 395-404 ◽  
Author(s):  
Xiaoqing Cheng ◽  
Aimin Zhu ◽  
Yuzhuo Zhang ◽  
Yong Wang ◽  
C.T. Au ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
No Reduction ◽  
No Reduction By Co

Theoretical Insight into the Reaction Mechanism of Ethanol Steam Reforming on Co(0001)

2015 ◽  
Vol 119 (5) ◽  
pp. 2680-2691 ◽  
Author(s):  
Sen Lin ◽  
Jing Huang ◽  
Xiaomei Gao ◽  
Xinxin Ye ◽  
Hua Guo
Keyword(s):  
Reaction Mechanism ◽  
Steam Reforming ◽  
Ethanol Steam Reforming ◽  
Theoretical Insight ◽  
Ethanol Steam ◽  
Insight Into

Theoretical insight into the CdS/FAPbI3 heterostructure: a promising visible-light absorber

2021 ◽  
Author(s):  
Junli Chang ◽  
Liping Jiang ◽  
Guangzhao Wang ◽  
Yuhong Huang ◽  
Hong Chen
Keyword(s):  
Optical Absorption ◽  
Visible Light ◽  
Visible Light Range ◽  
Light Absorber ◽  
Absorption Performance ◽  
Theoretical Insight ◽  
Insight Into

The optical absorption performance of the perovskite FAPbI3 in the visible-light range is significantly improved by constructing a CdS/FAPbI3 heterostructure.

scholarly journals Theoretical Insight into the Reversal of Chemoselectivity in Diels-Alder Reactions of α,β-Unsaturated Aldehydes and Ketones Catalyzed by Brønsted and Lewis Acids

Organics ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 38-49
Author(s):  
Lakhdar Benhamed ◽  
Sidi Mohamed Mekelleche ◽  
Wafaa Benchouk
Keyword(s):  
Lewis Acids ◽  
Major Product ◽  
Diels Alder ◽  
Unsaturated Ketone ◽  
Unsaturated Aldehydes ◽  
Aldehydes And Ketones ◽  
Theoretical Insight ◽  
Insight Into ◽  
Good Agreement

Experimentally, a reversal of chemoselectivity has been observed in catalyzed Diels–Alder reactions of α,β-unsaturated aldehydes (e.g., (2E)-but-2-enal) and ketones (e.g., 2-hexen-4-one) with cyclopentadiene. Indeed, using the triflimidic Brønsted acid Tf2NH as catalyst, the reaction gave a Diels–Alder adduct derived from α,β-unsaturated ketone as a major product. On the other hand, the use of tris(pentafluorophenyl)borane B(C6F5)3 bulky Lewis acid as catalyst gave mainly the cycloadduct of α,β-unsaturated aldehyde as a major product. Our aim in the present work is to put in evidence the role of the catalyst in the reversal of the chemoselectivity of the catalyzed Diels–Alder reactions of (2E)-but-2-enal and 2-Hexen-4-one with cyclopentadiene. The calculations were performed at the ωB97XD/6-311G(d,p) level of theory and the solvent effects of dichloromethane were taken into account using the PCM solvation model. The obtained results are in good agreement with experimental outcomes.

A novel integrated rotary reactor for NO reduction by CO and air preheating: Reactor design and heat transfer modelling

2021 ◽  
Vol 190 ◽  
pp. 116815
Author(s):  
Jianjie Li ◽  
Peiliang Sun ◽  
Xingxing Cheng ◽  
Xiangdong Li ◽  
Xiaotao T. Bi ◽  
...  
Keyword(s):  
Heat Transfer ◽  
No Reduction ◽  
Reactor Design ◽  
No Reduction By Co ◽  
Transfer Modelling ◽  
Rotary Reactor

NH3 formation pathways from NO reduction by CO in the presence of water over Rh/Al2O3

2021 ◽  
Vol 286 ◽  
pp. 119893
Author(s):  
Chun-Jae Yoo ◽  
Andrew (Bean) Getsoian ◽  
Aditya Bhan
Keyword(s):  
No Reduction ◽  
No Reduction By Co ◽  
Nh3 Formation
Sign in / Sign up

Export Citation Format

Share Document