Abstract
AbstractThe adsorption stage is crucial in sensing performance and photoreaction on material surfaces. This study investigates volatile organic compounds (VOC) adsorption on MoS2 monolayer using first‐principle calculations. The adsorption configurations are stabilized by H···S hydrogen bonds and C/O···S intermolecular interactions. The process of molecules attached to MoS2 is evaluated as weak physical adsorption and decreases in ordering 1‐propanol > isopentane > acetone > propenal ≈ ethylamine. Besides, AIM analysis indicates that the H···S and C/O···S contacts are weak interactions and are non‐covalent in nature. The intermolecular hyper‐conjugation energy values resulting from the NBO approach determine the stronger hydrogen bonds of H···S in comparison to C/O···S interactions. Remarkably, the gas sensing response of the MoS2 monolayer for VOC molecules is observed theoretically. The sensing responses of gas molecules on the MoS2 monolayer are achieved considerably, up to 99.80% for ethylamine, 97.96% for acetone, and 18–32% for the remaining gases. The MoS2 monolayer is expected to be a suitable sensing material for VOC.
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