Descriptor-Based Microkinetic Modeling and Catalyst Screening for CO Hydrogenation

ACS Catalysis ◽  
2021 ◽  
pp. 14545-14560
Author(s):  
Yalan Wang ◽  
Xiaoli Yang ◽  
Ling Xiao ◽  
Yanying Qi ◽  
Jia Yang ◽  
...  
Keyword(s):  
Co Hydrogenation ◽  
Microkinetic Modeling ◽  
Catalyst Screening

scholarly journals Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations

2019 ◽  
Vol 21 (35) ◽  
pp. 19269-19280 ◽  
Author(s):  
Yalan Wang ◽  
Ling Xiao ◽  
Yanying Qi ◽  
Mehdi Mahmoodinia ◽  
Xiang Feng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Catalyst Activity ◽  
Catalyst Design ◽  
Scaling Relations ◽  
Microkinetic Modeling ◽  
Catalyst Screening ◽  
Rapid Prediction ◽  
Surface Energetics ◽  
Rational Catalyst Design

The improved UBI-QEP+BEP are utilized to rapidly estimate surface energetics, which satisfactorily fit the DFT (BEEF-vdW) values. These energetics are then applied in microkinetic modeling to predict catalyst activity and perform catalyst screening.

First-principles based microkinetic modeling of transient kinetics of CO hydrogenation on cobalt catalysts

2020 ◽  
Vol 342 ◽  
pp. 131-141 ◽  
Author(s):  
Bart Zijlstra ◽  
Robin J.P. Broos ◽  
Wei Chen ◽  
Ivo A.W. Filot ◽  
Emiel J.M. Hensen
Keyword(s):  
First Principles ◽  
Co Hydrogenation ◽  
Cobalt Catalysts ◽  
Transient Kinetics ◽  
Microkinetic Modeling ◽  
Kinetics Of

Highly active carbon nanotube–promoted Rh-Mn-Li/SiO2 catalysts for the synthesis of C2+ oxygenates from syngas

2021 ◽  
pp. 174751982098472
Author(s):  
Jun Yu ◽  
Ying Han ◽  
Guoqing Chen ◽  
Xiuzhen Xiao ◽  
Haifang Mao ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Photoelectron Spectroscopy ◽  
Co Hydrogenation ◽  
X Ray ◽  
Highly Active ◽  
Transmission Electron ◽  
Co Insertion ◽  
Temperature Programmed Surface Reaction ◽  
Temperature Programmed ◽  
Oxygenate Synthesis

The effect of carbon nanotubes on the catalytic properties of Rh-Mn-Li/SiO2 catalysts was investigated for CO hydrogenation. The catalysts were comprehensively characterized by means of X-ray power diffraction, N2 sorption, transmission electron microscope, H2–temperature-programmed reduction, CO–temperature-programmed desorption, temperature-programmed surface reaction, and X-ray photoelectron spectroscopy. The results showed that an appropriate amount of carbon nanotubes can be attached to the surface of the SiO2 sphere and can improve the Rh dispersion. Moderate Rh-Mn interaction can be obtained by doping with the appropriate amount of carbon nanotubes, which promotes the formation of strongly adsorbed CO and facilitates the progress of CO insertion, resulting in the increase in the selectivity of C2+ oxygenate synthesis.

scholarly journals The interaction of size-selected Ru3 clusters with RF-deposited TiO2: probing Ru-CO binding sites with CO-Temperature Programmed Desorption

2021 ◽  
Author(s):  
Liam Howard-Fabretto ◽  
Timothy Gorey ◽  
Guangjing Li ◽  
Siriluck Tesana ◽  
Gregory F Metha ◽  
...  
Keyword(s):  
Radio Frequency ◽  
Chemical Reactions ◽  
Binding Sites ◽  
Co Hydrogenation ◽  
Temperature Programmed Desorption ◽  
Temperature Programmed

Small Ru clusters are efficient catalysts for chemical reactions such as CO hydrogenation. In this study 3-atom Ru3 clusters were deposited onto radio frequency (RF)-deposited TiO2 which is an inexpensive,...

Study on the co-hydrogenation of coal tar and kitchen waste oil over Co–Mo/γ–Al2O3

2021 ◽  
Author(s):  
Panpan Ji ◽  
Zheng Fan ◽  
Menglong Niu ◽  
Liuyi Pan ◽  
Genhui Jing ◽  
...  
Keyword(s):  
Co Hydrogenation ◽  
Coal Tar ◽  
Waste Oil ◽  
Kitchen Waste
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