Hybrid QM/MM study of propene insertion into the RhH bond of HRh(PPh3)2(CO)(η2-CH2CHCH3): the role of the olefin adduct in determining product selectivity

2001 ◽  
Vol 635 (1-2) ◽  
pp. 132-141 ◽  
Author(s):  
Stephen A. Decker ◽  
Thomas R. Cundari
Keyword(s):  
Product Selectivity

The role of in situ generated morphological motifs and Cu(i) species in C2+ product selectivity during CO2 pulsed electroreduction

Nature Energy ◽  
2020 ◽  
Vol 5 (4) ◽  
pp. 317-325 ◽  
Author(s):  
Rosa M. Arán-Ais ◽  
Fabian Scholten ◽  
Sebastian Kunze ◽  
Rubén Rizo ◽  
Beatriz Roldan Cuenya
Keyword(s):  
Product Selectivity

scholarly journals CO2 Hydrogenation over Oxide-Supported PtCo Catalysts: The Role of the Oxide Support in Determining the Product Selectivity

2016 ◽  
Vol 128 (28) ◽  
pp. 8100-8105 ◽  
Author(s):  
Shyam Kattel ◽  
Weiting Yu ◽  
Xiaofang Yang ◽  
Binhang Yan ◽  
Yanqiang Huang ◽  
...  
Keyword(s):  
Co2 Hydrogenation ◽  
Product Selectivity ◽  
Oxide Support

scholarly journals Restructuring Ni/Al2O3 by addition of Ga to shift product selectivity in CO2 hydrogenation: The role of hydroxyl groups

2022 ◽  
Vol 57 ◽  
pp. 101881
Author(s):  
Ali M. Bahmanpour ◽  
Rob Jeremiah G. Nuguid ◽  
Louisa M. Savereide ◽  
Mounir D. Mensi ◽  
Davide Ferri ◽  
...  
Keyword(s):  
Co2 Hydrogenation ◽  
Hydroxyl Groups ◽  
Product Selectivity

Understanding the role of functional groups of thiolate ligands in electrochemical CO2 reduction over Au(111) from first-principles

2019 ◽  
Vol 7 (34) ◽  
pp. 19872-19880 ◽  
Author(s):  
Fuhua Li ◽  
Qing Tang
Keyword(s):  
Catalytic Activity ◽  
Functional Groups ◽  
First Principles ◽  
Co2 Reduction ◽  
Product Selectivity ◽  
Thiolate Ligands ◽  
Electrochemical Co2 Reduction

The functional groups of thiolates strongly affect the catalytic activity and product selectivity of CO2 electroreduction on Au(111).

Role of the co-catalyst in the asymmetric coupling of racemic epoxides with CO2 using multichiral Co(iii) complexes: product selectivity and enantioselectivity

2012 ◽  
Vol 3 (6) ◽  
pp. 2094 ◽  
Author(s):  
Wei-Min Ren ◽  
Guang-Peng Wu ◽  
Fei Lin ◽  
Jing-Yang Jiang ◽  
Chuang Liu ◽  
...  
Keyword(s):  
Product Selectivity ◽  
Co Catalyst ◽  
Asymmetric Coupling

Role of catalyst defect sites towards product selectivity in the upgrading of vacuum residue

Fuel ◽  
2022 ◽  
Vol 314 ◽  
pp. 123062
Author(s):  
Ravindra Prajapati ◽  
Kirtika Kohli ◽  
Samir K Maity
Keyword(s):  
Vacuum Residue ◽  
Product Selectivity ◽  
Defect Sites

Understanding FTS selectivity: the crucial role of surface hydrogen

2017 ◽  
Vol 197 ◽  
pp. 101-116 ◽  
Author(s):  
C. J. Weststrate ◽  
J. W. Niemantsverdriet
Keyword(s):  
Steady State ◽  
Simple Model ◽  
Product Selectivity ◽  
Fischer Tropsch ◽  
Surface Hydrogen ◽  
Carbon Reservoir ◽  
Forms Of Carbon ◽  
Shed Light ◽  
Long Chain

Monomeric forms of carbon play a central role in the synthesis of long chain hydrocarbons via the Fischer–Tropsch synthesis (FTS). We explored the chemistry of C1Hxad species on the close-packed surface of cobalt. Our findings on this simple model catalyst highlight the important role of surface hydrogen and vacant sites for product selectivity. We furthermore find that COad affects hydrogen in multiple ways. It limits the adsorption capacity for Had, lowers its adsorption energy and inhibits dissociative H2 adsorption. We discuss how these findings, extrapolated to pressures and temperatures used in applied FTS, can provide insights into the correlation between partial pressure of reactants and product selectivity. By combining the C1Hx stability differences found in the present work with literature reports of the reactivity of C1Hx species measured by steady state isotope transient kinetic analysis, we aim to shed light on the nature of the atomic carbon reservoir found in these studies.

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