Prediction of Adsorption Free Energy Changes of Polycyclic Aromatic Hydrocarbons on Graphene Materials
Authors
Se Wang, Yiwen Liu, Ling Kang, Yinghan Liu, Yue Meng, Zhuang Wang
Corresponding Author
Se Wang
Available Online June 2017.
- DOI
- 10.2991/iceep-17.2017.138How to use a DOI?
- Keywords
- Polycyclic aromatic hydrocarbons; Graphene; Adsorption free energy changes; Density functional theory
- Abstract
Adsorption properties of polycyclic aromatic hydrocarbons (PAHs) on intrinsic graphene quantum dot and graphene oxide quantum dot were studied by local density approximation of density functional theory with empirical dispersion correction (LDA+DFT-D). Relevant thermochemical parameters including the changes of Gibbs free energy, enthalpy, and entropy for the complex formation were calculated. Results show that a statistically significant linear correlation (r = 0.81, p < 0.05) was found between calculated Gibbs free energy changes for the overall adsorption and experimental values. Our findings also suggest that the LDA+DFT-D method is a acceptable choice for forecasting the adsorption behavior of PAHs on graphene materials.
- Copyright
- © 2017, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Se Wang AU - Yiwen Liu AU - Ling Kang AU - Yinghan Liu AU - Yue Meng AU - Zhuang Wang PY - 2017/06 DA - 2017/06 TI - Prediction of Adsorption Free Energy Changes of Polycyclic Aromatic Hydrocarbons on Graphene Materials BT - Proceedings of the 2017 6th International Conference on Energy and Environmental Protection (ICEEP 2017) PB - Atlantis Press SP - 790 EP - 794 SN - 2352-5401 UR - https://doi.org/10.2991/iceep-17.2017.138 DO - 10.2991/iceep-17.2017.138 ID - Wang2017/06 ER -