CO2 Hydrogenation on NixMg1−xAl2O4: A Comparative Study of MgAl2O4 and NiAl2O4
Abstract
:1. Introduction
2. Experimental Section
2.1. Synthesis of NixMg1−xAl2O4 Catalysts
2.2. Catalytic Activity Tests
2.3. Characterization of Catalysts
2.4. Computation Details
3. Experimental Results
3.1. Characterization of Catalysts
3.2. CO2 Hydrogenation Activity
4. Computational Results
4.1. Stabilities of CO2 and CO on MgAl2O4(100) and NiAl2O4(100)
4.2. Electronic Analysis of the Stability of Adsorbed CO
4.3. C–O Bond-Breaking Kinetics
4.4. C–O Bond Cleavage of CO vs. C–O Bond Cleavage of CHO
5. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Sample | Surface Area (m2/g) | Total Pore Volume (mL/g) | Average Pore Size (nm) |
---|---|---|---|
Ni1Mg0Al2O4 | 38.0 | 0.17 | 10.8 |
Ni0.75Mg0.25Al2O4 | 64.2 | 0.26 | 11.4 |
Ni0.5Mg0.5Al2O4 | 38.1 | 0.13 | 9.4 |
Ni0.25Mg0.75Al2O4 | 32.8 | 0.10 | 8.4 |
Ni0Mg1Al2O4 | 32.1 | 0.10 | 8.2 |
Adsorbed Molecule | MgAl2O4 | NiAl2O4 | ||||||
---|---|---|---|---|---|---|---|---|
Alcus | Mgcus | Alcus | Nicus | |||||
0 Ov | 1 Ov | 0 Ov | 1 Ov | 0 Ov | 1 Ov | 0 Ov | 1 Ov | |
CO | 30.8 | 87.9 | 59.7 | 57.8 | 16.9 | - | 179.8 | 233.1 |
CO2 | 75.3 | 187.1 | 162.9 | 138.3 | 7.9 | 68.3 | 36.5 | −4.6 |
Bonding Types | MgAl2O4 | NiAl2O4 | ||||
---|---|---|---|---|---|---|
Mgcus | Nicus | |||||
s, p | d | s, p, d | s, p | d | s, p, d | |
Bonding | −2.08 | - | −2.08 | −2.68 | −3.58 | −6.26 |
Anti-Bonding | 0.36 | - | 0.36 | 0.31 | 1.11 | 1.42 |
Total Bonding | −1.72 | - | −1.72 | −2.37 | −2.47 | −4.83 |
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Seo, B.; Ko, E.H.; Boo, J.; Kim, M.; Kang, D.; Park, N.-K. CO2 Hydrogenation on NixMg1−xAl2O4: A Comparative Study of MgAl2O4 and NiAl2O4. Catalysts 2021, 11, 1026. https://doi.org/10.3390/catal11091026
Seo B, Ko EH, Boo J, Kim M, Kang D, Park N-K. CO2 Hydrogenation on NixMg1−xAl2O4: A Comparative Study of MgAl2O4 and NiAl2O4. Catalysts. 2021; 11(9):1026. https://doi.org/10.3390/catal11091026
Chicago/Turabian StyleSeo, Boseok, Eun Hee Ko, Jinho Boo, Minkyu Kim, Dohyung Kang, and No-Kuk Park. 2021. "CO2 Hydrogenation on NixMg1−xAl2O4: A Comparative Study of MgAl2O4 and NiAl2O4" Catalysts 11, no. 9: 1026. https://doi.org/10.3390/catal11091026