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 ◽  
...  
2019 ◽  
Vol 21 (35) ◽  
pp. 19269-19280 ◽  
Author(s):  
Yalan Wang ◽  
Ling Xiao ◽  
Yanying Qi ◽  
Mehdi Mahmoodinia ◽  
Xiang Feng ◽  
...  

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.


2020 ◽  
Vol 342 ◽  
pp. 131-141 ◽  
Author(s):  
Bart Zijlstra ◽  
Robin J.P. Broos ◽  
Wei Chen ◽  
Ivo A.W. Filot ◽  
Emiel J.M. Hensen

2021 ◽  
pp. 174751982098472
Author(s):  
Jun Yu ◽  
Ying Han ◽  
Guoqing Chen ◽  
Xiuzhen Xiao ◽  
Haifang Mao ◽  
...  

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.


2021 ◽  
Author(s):  
Liam Howard-Fabretto ◽  
Timothy Gorey ◽  
Guangjing Li ◽  
Siriluck Tesana ◽  
Gregory F Metha ◽  
...  

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,...


Author(s):  
Panpan Ji ◽  
Zheng Fan ◽  
Menglong Niu ◽  
Liuyi Pan ◽  
Genhui Jing ◽  
...  

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