The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.
Computational Approaches to the Chemical Conversion of Carbon Dioxide
Abstract
The conversion of CO 2 into fuels and chemicals is viewed as an attractive route for controlling the atmospheric concentration and recycling of this greenhouse gas, but its industrial application is limited by the low selectivity and activity of the current catalysts. Theoretical modeling, in particular density functional theory (DFT) simulations, provides a powerful and effective tool to discover chemical reaction mechanisms and design new catalysts for the chemical conversion of CO 2, overcoming the repetitious and time/labor consuming trial‐and‐error experimental processes. In this article we give a comprehensive survey of recent advances on mechanism determination by DFT calculations for the catalytic hydrogenation of CO 2 into CO, CH 4, CH 3 OH, and HCOOH, and CO 2 methanation, as well as the photo‐ and electrochemical reduction of CO 2. DFT‐guided design procedures of new catalytic systems are also reviewed, and challenges and perspectives in this field are outlined.
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Cites
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Coupled-cluster theory in quantum chemistry
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New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces
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Carbon capture and storage: how green can black be
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Activity Descriptors for CO 2 Electroreduction to Methane on Transition-Metal Catalysts
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Turning carbon dioxide into fuel
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Cited by
Cocatalysts for Selective Photoreduction of CO2into Solar Fuels
Li, X., Yu, J., Jaroniec, M., & Chen, X. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00400 · Cited by 2,304
Ran, J., Jaroniec, M., & Qiao, S. (2018) · Advanced Materials · doi:10.1002/adma.201704649 · Cited by 1,531
Tuning Selectivity of CO2 Hydrogenation Reactions at the Metal/Oxide Interface
Kattel, S., Liu, P., & Chen, J. G. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b05362 · Cited by 1,259
CO 2 Activation over Catalytic Surfaces
Álvarez, A., Borges, M., Corral‐Pérez, J. J., Olcina, J. G., Hu, L., Cornu, D., Huang, R., Stoian, D., & Urakawa, A. (2017) · ChemPhysChem · doi:10.1002/cphc.201700782 · Cited by 412
The reverse water gas shift reaction: a process systems engineering perspective
González-Castaño, M., Dorneanu, B., & Arellano-García, H. (2021) · Reaction Chemistry & Engineering · doi:10.1039/d0re00478b · Cited by 369
Metadata
- Authors
- Cheng, D., Negreiros, F. R., Aprà, E., & Fortunelli, A.
- Venue
- ChemSusChem
- Publisher
- Wiley
- Published
- 2013-05-28
- Volume
- 6
- Issue
- 6
- Pages
- 944-965
- ISSN
- 1864-5631 (ISSN-L)
- 1864-564X
- OpenAlex
- W2025145046
- Cited by
- 179
- References
- 9
- FWCI
- 6.01
- Type
- journal article
- Language
- en
- Open access
- closed
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