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Chemisorption of CO2on Nickel Surfaces
Abstract
CO2 chemisorption on the Ni(111), Ni(100), and Ni(110) surfaces was investigated at the level of density functional theory. It was found that the ability of CO2 chemisorption is in the order of Ni(110) > Ni(100) > Ni(111). CO2 has exothermic chemisorption on Ni(110) and endothermic chemisorption on Ni(111), while it is thermally neutral on Ni(100). It is also found that there is no significant lateral interaction between the adsorbed CO2 at 1/4 monolayer (ML) coverage, while there is stronger repulsive interaction at 1/2 ML. On all surfaces, the chemisorbed CO2 is partially negatively charged, indicating the enhanced electron transfer, and the stronger the electron transfer, the stronger the C=O bond elongation. The bonding nature of the adsorbed CO2 on nickel surfaces has been analyzed. The thermodynamics of CO2 dissociative chemisorption, compared with CO and O adsorption, has been discussed, and the thermodynamic preference is in the sequence Ni(100) > Ni(111) > Ni(110).
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Cited by
Indrakanti, V. P., Kubicki, J. D., & Schobert, H. H. (2009) · Energy & Environmental Science · doi:10.1039/b822176f · Cited by 730
C–H bond activation in light alkanes: a theoretical perspective
Wang, Y., Hu, P., Yang, J., Zhu, Y.-A., & Chen, D. (2021) · Chemical Society Reviews · doi:10.1039/d0cs01262a · Cited by 375
CO2 hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC catalysts: Production of CO, methanol, and methane
Rodriguez, J. A., Evans, J., Feria, L., Vidal, A. B., Liu, P., Nakamura, K., & Illas, F. (2013) · Journal of Catalysis · doi:10.1016/j.jcat.2013.07.023 · Cited by 260
Impacts of the Catalyst Structures on CO2 Activation on Catalyst Surfaces
Etim, U. J., Zhang, C., & Zhong, Z. (2021) · Nanomaterials · doi:10.3390/nano11123265 · Cited by 175
Metadata
- Authors
- Wang, S.-G., Cao, D.-B., Li, Y.-W., Wang, J., & Jiao, H.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-09-16
- Volume
- 109
- Issue
- 40
- Pages
- 18956-18963
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2025172750
- Cited by
- 218
- References
- 0
- FWCI
- 3.39
- Type
- journal article
- Language
- en
- Open access
- closed
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- Wang, S.-G., Cao, D.-B., Li, Y.-W., Wang, J., & Jiao, H. (2005). Chemisorption of CO2on Nickel Surfaces. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp052355g
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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