First Principles Investigation of Small Molecules Adsorption on Antimonene

The gas-adsorption behaviors of the pristine antimonene are investigated by first principles calculations to exploit its potential for high-performance gas sensing. The results show that the atmospheric gas molecules (N 2 , CO 2 , O 2 , and H 2 O) presented ubiquitously in the sensing environments weakly bind to antimonene, while the polluted gas adsorbates (NH 3 , SO 2 , NO, and NO 2 ) show stronger affinity toward antimonene with considerable adsorption energies and elevated charge transfers. Considering the susceptibility of the electronic properties of antimonene induced by the adsorbed molecules, we suggest that single-layered antimonene could be an eligible sensing material for polluted gases detection.