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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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Detalles Bibliográficos
Autores principales:	Khaledialidusti, Rasoul, Mishra, Abhishek Kumar, Barnoush, Afrooz
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2019
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6777085/ https://www.ncbi.nlm.nih.gov/pubmed/31592464 http://dx.doi.org/10.1021/acsomega.9b01988

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