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CO(2) Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study
[Image: see text] We have used the density functional theory within the plane-wave framework to understand the reconstruction of most stable (110) chalcopyrite surfaces. Reconstructions of the polar surfaces are proposed, and three different possible nonpolar terminations for the (110) surface, name...
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| Publicado no: | ACS Omega |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2019
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6777085/ https://ncbi.nlm.nih.gov/pubmed/31592464 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b01988 |
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