Nitrogen-based gas molecule adsorption of monolayer phosphorene under metal functionalization

Using the first-principles calculation based on density functional theory (DFT), the adsorption properties of nitrogen-based gases molecules (NH(3), NO, NO(2)) on various metal (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) decorated phosphorene systems have been studied systematically. The results show that all metal decorations can improve the adsorption strength of phosphorene to nitrogen-based gases molecules except for Tl decoration. Especially, the adsorption energy of NH(3) molecule on Ni decorated phosphorene is 1.305 eV, and the adsorption energies of NO and NO(2) on La decorated phosphorene can be up to 2.475 and 3.734 eV, respectively. In addition, after NO and NO(2) adsorptions, the electronic and magnetic properties of some metal decorated phosphorenes change, indicating that the metal decorated phosphorenes have great potential in NO and NO(2) detection.