The DOI matches its Crossref record; 12 of the 12 references it cites were found in a registry or an index.
CO2 Electrochemical Reduction to Methane and Methanol on Copper-Based Alloys: Theoretical Insight
Abstract
We performed a systematic investigation of CO 2 electroreduction to CH 4 and CH 3 OH on copper-based alloys stepped surfaces using density functional theory calculations associated with the standard hydrogen electrode model. We determined the correlations between CO adsorption energy and the other key C x H y O z intermediates adsorption energy, the overpotential, the limiting-potential elementary step, and selectivity to CH 4, CH 3 OH, HCOOH, and H 2 . The electrode efficiency decrease by OH* poisoning and the H 2 evolution is also investigated. The results demonstrate that the CO* protonation is the limiting-potential step on most surfaces, with the exception on Cu 3 Au and Cu 3 Co surfaces. In spite of the excessive strong CO* interaction on some surfaces, the overpotentials reduce when the degree of CO* adsorption energy and HCO*/COH* adsorption energy decoupling increases. The CO* adsorption energy is a good descriptor for linear scaling correlations with the other C x H y O z intermediates due to the similar charge transfer characteristics of the C–O bond in CO* and those intermediates. The formic acid production can be efficiently catalyzed on Cu 3 Pt, Cu 3 Ni, Cu 3 Co, and Cu 3 Rh surfaces. Methanol production is favorable on Cu 3 Pd and Cu 3 Pt surfaces, yet they show high overpotential (∼0.7 V). The key of methanol selectivity is CH 2 OH* intermediate formation favorability associated with the preference of CH 2 OH* protonation at the C atom over the O atom. The calculations reveal that the electroreduction activity on Cu-based alloys catalysts do not show a volcano-type relation as was previously found on pure metal catalysts.
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Cites
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Cited by
Progress and perspectives of electrochemical CO2 reduction on copper in aqueous electrolyte
Nitopi, S., Bertheussen, E., Scott, S. B., Liu, X., Engstfeld, A. K., Horch, S., Seger, B., Stephens, I. E. L., Chan, K., Hahn, C., et al. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00705 · Cited by 5,223
Recent Advances in Inorganic Heterogeneous Electrocatalysts for Reduction of Carbon Dioxide
Zhu, D. D., Liu, J. L., & Qiao, S. Z. (2016) · Advanced Materials · doi:10.1002/adma.201504766 · Cited by 1,594
Zhang, L., Zhao, Z., & Gong, J. (2017) · Angewandte Chemie International Edition · doi:10.1002/anie.201612214 · Cited by 1,048
Electrocatalytic Alloys for CO2 Reduction
He, J., Johnson, N. J. J., Huang, A., & Berlinguette, C. P. (2018) · ChemSusChem · doi:10.1002/cssc.201701825 · Cited by 322
Larrazábal, G. O., Martín, A. J., & Pérez-Ramírez, J. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b01380 · Cited by 176
Metadata
- Authors
- Hirunsit, P., Soodsawang, W., & Limtrakul, J.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-04-07
- Volume
- 119
- Issue
- 15
- Pages
- 8238-8249
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2319250790
- Cited by
- 198
- References
- 12
- FWCI
- 6.06
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hirunsit, P., Soodsawang, W., & Limtrakul, J. (2015). CO2 Electrochemical Reduction to Methane and Methanol on Copper-Based Alloys: Theoretical Insight. The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.5b01574
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