Density Functional Theory Calculations for Graphene Oxide, and Reduced Graphene Oxide as a Humidity Sensor
摘要
This study aims to reduce Graphene oxide (rGO) was investigated as a humidity sensor by applying the density practical theory method with B3LYP approach, combined with 6-31G(d) and sto-3g* as basic groups, and the findings of the study were compared with the experimental data. The Gaussian Gauss view software was used to perform all the calculations. Humidity was represented by water vapor, and the reaction between reduced graphene oxide and water, it was studied. Water dissociated into acid radical (H+) and basic radical (OH−), and charge transfer occurred between the adsorbed water molecule and reduced graphene oxide structure. Following water molecule adhesion the energy breach of rGO constructions reduced while the researchers examined thermal properties along with spectral characteristics. The study findings assert that rGO acts both as electronic and work function sensor systems. The structure of decreased graphene oxide assists sensor retrieval time when detecting water molecules.