A Comprehensive DFT Investigation of the Adsorption of Polycyclic Aromatic Hydrocarbons onto Graphene
To better understand graphene and its interactions with polycyclic aromatic hydrocarbons (PAHs), density-functional-theory (DFT) computations were used. Adsorption energy is likely to rise with the number of aromatic rings in the adsorbates. The DFT results revealed that the distance between the PAH...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-04-01
|
| Series: | Computation |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-3197/10/5/68 |