DFT study of In2O3-catalyzed methanol synthesis from CO2 and CO hydrogenation on the defective site

2018 ◽  
Vol 42 (5) ◽  
pp. 3293-3300 ◽  
Author(s):  
Maobin Dou ◽  
Minhua Zhang ◽  
Yifei Chen ◽  
Yingzhe Yu
Keyword(s):  
Methanol Synthesis ◽  
Co Hydrogenation ◽  
Dft Study

The activity of CO hydrogenation is higher than that of CO2 hydrogenation on the defective In2O3 surface.

Density Functional Study of Methanol Synthesis from CO Hydrogenation on Cu-Based Catalysts

2021 ◽  
Vol 10 (1) ◽  
pp. 20200051
Author(s):  
Zhenguo Xia ◽  
Xiaochen Duan ◽  
Yan Yao ◽  
Geng Chen ◽  
Yingying Zhu
Keyword(s):  
Methanol Synthesis ◽  
Density Functional ◽  
Co Hydrogenation ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Theoretical study of methanol synthesis from CO2 and CO hydrogenation on the surface of ZrO2 supported In2O3 catalyst

2018 ◽  
Vol 672-673 ◽  
pp. 7-12 ◽  
Author(s):  
Maobin Dou ◽  
Minhua Zhang ◽  
Yifei Chen ◽  
Yingzhe Yu
Keyword(s):  
Methanol Synthesis ◽  
Co Hydrogenation ◽  
Theoretical Study

Modified Cuo/ZnO/Al2O3 Catalysts for Methanol Synthesis from Co and CO2 Co-Hydrogenation

2013 ◽  
Vol 690-693 ◽  
pp. 1529-1534
Author(s):  
Wen Gui Gao ◽  
Hua Wang ◽  
Wen Yan Liu ◽  
Feng Jie Zhang
Keyword(s):  
Methanol Synthesis ◽  
Active Sites ◽  
Co Hydrogenation ◽  
Fixed Bed ◽  
Fixed Bed Reactor ◽  
Total Carbon ◽  
X Ray Diffraction ◽  
Wet Impregnation ◽  
Temperature Programmed ◽  
Co Precipitation

A series of CuO-ZnO-Al2O3catalysts modified by different promoter were prepared by co-precipitation or incipient wet impregnation and characterized by X-ray diffraction (XRD), N2physisorption, hydrogen temperature-programmed reduction (H2-TPR) and carbon dioxide temperature-programmed desorption (CO2-TPD). The modified catalysts were tested for methanol synthesis from CO/CO2co-hydrogenation in a fixed bed reactor with feed containing CO, CO2and H2(CO:CO2:H2=1.0:1.08:6.24, volume radio). It is revealed that the catalysts modified by Zr, Mg, Ca has higher activity of methanol synthesis by CO and CO2co-hydrogenation. Especially, the addition of Zr enhances the conversion of total carbon and the selectivity of methanol, which is due to the improved surface area, much more active sites, and the synergistically interaction between CuO and ZnO caused by the addition of Zr promoter.

CO vibrational frequencies on methanol synthesis catalysts: a DFT study

2003 ◽  
Vol 213 (1) ◽  
pp. 63-72 ◽  
Author(s):  
J. Greeley ◽  
A.A. Gokhale ◽  
J. Kreuser ◽  
J.A. Dumesic ◽  
H. Topsøe ◽  
...  
Keyword(s):  
Methanol Synthesis ◽  
Vibrational Frequencies ◽  
Dft Study ◽  
Synthesis Catalysts ◽  
Methanol Synthesis Catalysts

Insight into the mechanism for the methanol synthesis via the hydrogenation of CO2 over a Co-modified Cu(100) surface: A DFT study

2016 ◽  
Vol 145 (13) ◽  
pp. 134701 ◽  
Author(s):  
Mei Qiu ◽  
Huilin Tao ◽  
Rong Li ◽  
Yi Li ◽  
Xin Huang ◽  
...  
Keyword(s):  
Methanol Synthesis ◽  
Dft Study ◽  
Hydrogenation Of Co2 ◽  
Insight Into

Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation

ACS Catalysis ◽  
2011 ◽  
Vol 1 (4) ◽  
pp. 365-384 ◽  
Author(s):  
L. C. Grabow ◽  
M. Mavrikakis
Keyword(s):  
Methanol Synthesis ◽  
Co Hydrogenation

scholarly journals DFT Study of Nickel-Catalyzed Low-Temperature Methanol Synthesis

ChemCatChem ◽  
2017 ◽  
Vol 9 (10) ◽  
pp. 1837-1844 ◽  
Author(s):  
David S. McGuinness ◽  
Jim Patel ◽  
Mohamad Hassan Amin ◽  
Suresh K. Bhargava
Keyword(s):  
Low Temperature ◽  
Methanol Synthesis ◽  
Dft Study

Mechanism of Methanol Synthesis on Ni(110)

2021 ◽  
Author(s):  
Guowen Peng ◽  
Lang Xu ◽  
Vanda Glezakou ◽  
Manos Mavrikakis
Keyword(s):  
Density Functional Theory ◽  
Methanol Synthesis ◽  
Density Functional ◽  
Co Hydrogenation ◽  
Water Gas Shift ◽  
Side Reactions ◽  
Functional Theory ◽  
Water Gas

Planewave density functional theory (DFT-PW91) calculations are employed to study the methanol synthesis through CO2 and CO hydrogenation, as well as the two side reactions: the water gas shift (WGS)...

Sign in / Sign up

Export Citation Format

Share Document