Structural and Electronic Properties on the Adsorption of Harmful Gases on Pure and Lanthanum (La)-Doped Graphene: A DFT Investigation

This study employs density functional theory simulations to investigate the adsorption behavior of NO2, NO, CO2, CO, H2S, and SO2 molecules on both pristine graphene and lanthanum-doped graphene. The geometric and electronic properties of these adsorption configurations are analyzed, revealing distinct interaction patterns influenced by lanthanum doping. Results indicate significant alterations in bond lengths, angles of the gases, adsorption energies, and charge transfer between the gas molecules and the carbon-based materials. Density of states calculations moreover reveal electronic changes, underlining the potential for doped graphene to perform as a sensitive material for gas sensing. This in-depth theoretical approach yields valuable information for improving the performance of carbon-based sensors by doping with lanthanum, which will contribute to the design of new gas detection systems.