Prediction of Adsorption Free Energy Changes of Polycyclic Aromatic Hydrocarbons on Graphene Materials

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/).

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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  -