Abstract
With the continuous enhancement of people's health awareness and the pursuit of high-quality life, the noxious gases generated after the renovation of new houses are receiving more attention. The gas sensing properties of InN monolayer modified with Ni clusters (1–3 Ni atoms) on CH2O, C6H6, and NH3 were analyzed based on DFT calculations, including the adsorption energy, charge transfer, density of states, bandgap structure, molecular orbitals, electrostatic potential, and desorption time investigation of gas adsorption systems. Moreover, different numbers of Ni atoms were introduced and their adsorption energies were analyzed. The results showed that the intrinsic InN and Ni–InN were suitable materials for gas sensors, while Ni2–InN and Ni3–InN were more suitable as adsorbents for clearing these three gases. The change in conductivity upon gas adsorption provides a theoretical basis for identifying the concentration of mixed gases of CH2O, C6H6, and NH3.
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