The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.
Optimizing Binding Energies of Key Intermediates for CO2 Hydrogenation to Methanol over Oxide-Supported Copper
Open accessAbstract
Rational optimization of catalytic performance has been one of the major challenges in catalysis. Here we report a bottom-up study on the ability of TiO2 and ZrO2 to optimize the CO2 conversion to methanol on Cu, using combined density functional theory (DFT) calculations, kinetic Monte Carlo (KMC) simulations, in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements, and steady-state flow reactor tests. The theoretical results from DFT and KMC agree with in situ DRIFTS measurements, showing that both TiO2 and ZrO2 help to promote methanol synthesis on Cu via carboxyl intermediates and the reverse water-gas-shift (RWGS) pathway; the formate intermediates, on the other hand, likely act as a spectator eventually. The origin of the superior promoting effect of ZrO2 is associated with the fine-tuning capability of reduced Zr(3+) at the interface, being able to bind the key reaction intermediates, e.g. *CO2, *CO, *HCO, and *H2CO, moderately to facilitate methanol formation. This study demonstrates the importance of synergy between theory and experiments to elucidate the complex reaction mechanisms of CO2 hydrogenation for the realization of a better catalyst by design.
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Cited by
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
Self-citationSelective Hydrogenation of CO2 to Ethanol over Cobalt Catalysts
Wang, L., Wang, L., Zhang, J., Liu, X., Wang, H., Zhang, W., Yang, Q., Ma, J., Dong, X., Yoo, S. J., et al. (2018) · Angewandte Chemie International Edition · doi:10.1002/anie.201800729 · Cited by 389
Na + -gated water-conducting nanochannels for boosting CO 2 conversion to liquid fuels
Li, H., Qiu, C., Ren, S., Dong, Q., Zhang, S., Zhou, F., Liang, X., Wang, J., Li, S., & Yu, M. (2020) · Science · doi:10.1126/science.aaz6053 · Cited by 271
Xu, A., Hung, S.-F., Cao, A., Wang, Z., Karmodak, N., Huang, J. E., Yan, Y., Sedighian Rasouli, A., Ozden, A., Wu, F.-Y., et al. (2022) · Nature Catalysis · doi:10.1038/s41929-022-00880-6 · Cited by 262
Metadata
- Authors
- Kattel, S., Yan, B., Yang, Y., Chen, J. G., & Liu, P.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-09-14
- Volume
- 138
- Issue
- 38
- Pages
- 12440-12450
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2511433364
- Cited by
- 909
- References
- 8
- FWCI
- 13.81
- Type
- journal article
- Language
- en
- Open access
- green
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- Kattel, S., Yan, B., Yang, Y., Chen, J. G., & Liu, P. (2016). Optimizing Binding Energies of Key Intermediates for CO2 Hydrogenation to Methanol over Oxide-Supported Copper. Journal of the American Chemical Society. https://doi.org/10.1021/jacs.6b05791
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