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A DFT study of the adsorption energy and electronic interactions of the SO(2) molecule on a CoP hydrotreating catalyst

The adsorption energy and electronic properties of sulfur dioxide (SO(2)) adsorbed on different low-Miller index cobalt phosphide (CoP) surfaces were examined using density functional theory (DFT). Different surface atomic terminations and initial molecular orientations were systematically investiga...

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Detalles Bibliográficos
Autores principales:	Bahamon, Daniel, Khalil, Malathe, Belabbes, Abderrezak, Alwahedi, Yasser, Vega, Lourdes F., Polychronopoulou, Kyriaki
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693793/ https://www.ncbi.nlm.nih.gov/pubmed/35424234 http://dx.doi.org/10.1039/c9ra10634k

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