Simulation of Adsorption of Gas Molecules on Carbon Nanosensors
Owing to their reduced dimensionality, Carbon Nanotubes and Graphene make for ideal candidates to be explored in varied fields of Science and Technology. Our aim was to study the electron transmission properties of CNTs and Graphene for the sensing application. In this work, we have tried to understand the phenomenon of adsorption of different gas molecules on single-walled Carbon Nanotubes (CNTs) and Graphene Nanoribbons (GNRs). We analyzed the resultant change in the conductance of these nanomaterials in the vicinity of gas molecules by way of simulating their I–V characteristics. We have focused on sensing of environmental pollutant NOx and Chemical warfare agent Sarin. The change in properties of CNTs and GNRs due to the interaction between the gas molecules and nanomaterials is studied using Density Functional Theory (DFT). This work would provide us guidance in the development of GNR and CNT based gas sensors.
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