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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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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Materias: | |
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 |