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Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study

Density functional theory (DFT) calculations and ab-initio molecular dynamics (AIMD) simulations were performed to understand graphene and its interaction with polycyclic aromatic hydrocarbons (PAHs) molecules. The adsorption energy was predicted to increase with the number of aromatic rings in the...

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Publicat a:Materials (Basel)
Autors principals: Li, Bing, Ou, Pengfei, Wei, Yulan, Zhang, Xu, Song, Jun
Format: Artigo
Idioma:Inglês
Publicat: MDPI 2018
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5978103/
https://ncbi.nlm.nih.gov/pubmed/29751556
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma11050726
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