The DOI matches its Crossref record; 16 of the 16 references it cites were found in a registry or an index.
Heterogeneous catalytic conversion of CO2: a comprehensive theoretical review
Abstract
The conversion of CO2 into fuels and useful chemicals has been intensively pursued for renewable, sustainable and green energy. However, due to the negative adiabatic electron affinity (EA) and large ionization potential (IP), the CO2 molecule is chemically inert, thus making the conversion difficult under normal conditions. Novel catalysts, which have high stability, superior efficiency and low cost, are urgently needed to facilitate the conversion. As the first step to design such catalysts, understanding the mechanisms involved in CO2 conversion is absolutely indispensable. In this review, we have summarized the recent theoretical progress in mechanistic studies based on density functional theory, kinetic Monte Carlo simulation, and microkinetics modeling. We focus on reaction channels, intermediate products, the key factors determining the conversion of CO2 in solid-gas interface thermocatalytic reduction and solid-liquid interface electrocatalytic reduction. Furthermore, we have proposed some possible strategies for improving CO2 electrocatalysis and also discussed the challenges in theory, model construction, and future research directions.
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Cites
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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
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
Metal‐Free Carbon Materials for CO2 Electrochemical Reduction
Duan, X., Xu, J., Wei, Z., Ma, J., Guo, S., Wang, S., Liu, H., & Dou, S. (2017) · Advanced Materials · doi:10.1002/adma.201701784 · Cited by 754
Shaikh, R. R., Pornpraprom, S., & D’Elia, V. (2018) · ACS Catalysis · doi:10.1021/acscatal.7b03580 · Cited by 729
Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction
Xu, S., & Carter, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00481 · Cited by 652
Metadata
- Authors
- Li, Y., Chan, S. H., & Sun, Q.
- Venue
- Nanoscale
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2015
- Volume
- 7
- Issue
- 19
- Pages
- 8663-8683
- ISSN
- 2040-3364 (ISSN-L)
- 2040-3372
- OpenAlex
- W1899071315
- Cited by
- 392
- References
- 16
- FWCI
- 10.07
- Type
- journal article
- Language
- en
- Open access
- closed
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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