This study investigates the adsorption mechanism of 2-butanone (ethyl methyl ketone) on the surface of graphene by using Density Functionals Theory (DFT). A 2-butanone molecule was chosen as a selected example of main volatile organic compounds (VOCs) in exhaled breath. | VNU Journal of Science Mathematics Physics Vol. 36 No. 1 2020 71-79 Original Article Adsorption of 2-Butanone on Pristine Graphene A First-principles Study Phung Thi Viet Bac1 Pham Trong Lam1 Dinh Van An1 2 3 1 Nanotechnology Program VNU Vietnam Japan University Vietnam National University Hanoi Luu Huu Phuoc My Dinh Nam Tu Liem Hanoi Vietnam 2 Institute of Science and Technology Development Thu Dau Mot University Binh Duong Vietnam 3 Center for Atomic and Molecular Technologies Graduate School of Engineering Osaka University Suita Osaka Japan Received 29 January 2020 Revised 12 February 2020 Accepted 12 February 2020 Abstract This study investigates the adsorption mechanism of 2-butanone ethyl methyl ketone on the surface of graphene by using Density Functionals Theory DFT . A 2-butanone molecule was chosen as a selected example of main volatile organic compounds VOCs in exhaled breath. To describe the absorption of 2-butanone and graphene substrate the study performed DFT simulations including van de Waals vdW interactions implemented in the Vienna Ab-initio Simulation Package VASP . The global minimum energy configurations and binding energies for a 2-butanone molecule adsorbed on graphene were determined by using Computational DFT-based Nanoscope tool for imaging the binding possibility of the adsorbed molecules on the graphene surface. The adsorption energy profiles were calculated by three functionals of van der Waals interactions revPBE-vdW optPBE-vdW and vdW-DF2. The study results show that the adsorption energy was highly sensitive to the vdW functionals. The study also provides a detailed discussion of fundamental insights of the interactions between 2- butanone and graphene through molecular doping . charge transfer. Keywords VOCs adsorption 2-butanone graphene ab-initio calculations charge transfer. 1. Introduction Detection and monitoring of the volatile organic compounds VOCs in human breath are useful methods in screening diagnosing and detecting
