[SY-O2] Symposium O-2

[SY-O2] Adsorption of the Volatile Organic Compounds on Graphene including Van de Waals Interaction

^○Thi Viet Bac Phung¹, Trong Lam Pham¹, Yoji Shibutani^1,2, Van An Dinh^1,2 (1.Nanotechnology Program, Vietnam Japan University - Vietnam National University, Viet Nam, 2.Center for Atomic and Molecular Technologies, Graduate School of Engineering, Osaka University, Japan)

The interactions of some volatile organic compounds (VOCs) such as ethanol, acetone, benzene, toluene, diclomethane with graphene are systematically investigated by using first principles calculations. The VOCs are chosen as selected examples of main VOCs in exhaled breath in lung cancer patients [1, 2]. To evaluate the adsorption sites of VOCs on graphene, we have performed simulation including physical adsorption under the different van de Waals functionals. The global minimum energy configurations and binding energies for VOCs molecules adsorbed on graphene are determined by using Computational DFT-based Nanoscope [3] for imaging the binding possibility of the adsorbed molecules on graphene. It is shown that the adsorption energy is highly sensitive to the wDW potentials. We explore the fundamental insights of the interactions between VOCs molecules and graphene. Furthermore, the effects of the external electric field on the charge transfer between the adsorbed molecules and graphene are also discussed.



Keywords: Graphene; VOCs adsorption; Charge transfer; Electric field; First-principles calculations

References

[1] P. Fuchs, C. Loeseken, J. K. Schubert, and W. Miekisch, International Journal of Cancer 126, 11, 2663-2670, 2010.

[2] X. Sun, K. Shao, T. Wang, Anal. Bioanal. Chem. 408, 11, 2759-80, 2016.

[3] Developed by V. A. Dinh, Vietnam Japan University.