Graphene as a Sensor for Lung Cancer: Insights into Adsorption of VOCs Using vdW DFT.

ABSTRACT: The adsorption mechanism of individual volatile organic compounds (VOCs) on the surface of graphene is investigated using nonempirical van der Waals (vdW) density functional theory. The VOCs chosen as adsorbates are ethanol, benzene, and toluene, which are found in the exhaled breath of lung cancer patients. The most energetically favorable configurations of the adsorbed systems, adsorption energy profiles, charge transfer, and work function are calculated. The fundamental insight into the interactions between the considered VOC molecules and graphene through molecular doping, i.e., charge transfer, is estimated. It is found that the adsorption energy is highly sensitive to the vdW functionals. Adsorption energies calculated by revPBE-vdW are in good agreement with the available experiment

SUBMITTER: Phung VBT 

PROVIDER: S-EPMC10795125 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature