[PO-O2] Poster Session 2

[P2-78] Adsorption of Volatile Organic Compounds (VOCs) on Silicene by Density Functional Theory Calculations

^○Thi Viet Bac Phung¹, Trong Lam Pham¹, 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)

Cancer can be regarded as a rising threat towards modern societies. Detecting cancer at an early stage significantly improves the curability of the disease [1]; unfortunately, currently available methods for early diagnosis of cancer are scarce and inefficient. In fact, the concentration of VOCs in cancer patients in the breath is different from that in normal people [2]. Therefore, development of new sensors that can detect VOCs at low concentrations, corresponding to the early stage of cancer, is desirable. 2D materials are expected as attractive materials for these sensors due to their large surface area to volume ratio. In this work, we investigated the adsorption mechanism of some small-to-medium VOCs on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFT-based Nanoscope [3] for determination of the most stable configurations and diffusion possibilities. The adsorption energy profiles were calculated by three approximations of van der Waals interation: revPBE-vdW, optPBE-vdW, and DFT-D2. It is found that the adsorption energies of the VOCs in question vary in the range of 0.6-1.0 eV, which indicates that silicene is considerably sensitive with these VOCs. The charge transfer between the substrate and VOCs and the effect of an electric field on the adsorption configurations, energies, and band structures were also addressed.



References

[1] M. Hakim, Y. Y. Broza, O. Barash, N. Peled, M. Phillips, A. Amann, H. Haick Chem. Rev. 2012, 112, 11, 5949-5966.

[2] E. M. Gaspar, A. F. Lucena, J. D. da Costa, and H. C. das Neves. Journal of Chromatography A 2009, 1216, 14, 2749-2756.

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