CO, NO, and NO2 adsorption on Cd/Zn-decorated PdSe2 monolayers

This dataset contains the computational files and supporting data associated with the study entitled: “DFT Investigation of Gas Adsorption and Electronic Modulation on Cd- and Zn-Decorated PdSe2 Monolayers for Sensor Applications to NO, CO, and NO2”. The data were generated using density functional theory (DFT) calculations performed with the Siesta package. The repository includes optimized atomic structures, input and output files, electronic data and results, and supplementary data related to the gas sensing properties of Cd- and Zn-decorated PdSe2 monolayers. The dataset is provided to ensure transparency, reproducibility, and reuse of the computational results reported in the associated publication. These data support the conclusions presented in the associated PCCP manuscript