Abstract
Using the first-principles calculation based on density functional theory (DFT), the adsorption properties of nitrogen-based gases molecules (NH3, NO, NO2) 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 NH3 molecule on Ni decorated phosphorene is 1.305 eV, and the adsorption energies of NO and NO2 on La decorated phosphorene can be up to 2.475 and 3.734 eV, respectively. In addition, after NO and NO2 adsorptions, the electronic and magnetic properties of some metal decorated phosphorenes change, indicating that the metal decorated phosphorenes have great potential in NO and NO2 detection.
Highlights
Nowadays, many human activities, such as burning, motor vehicle exhaust, and chemical production processes, produce polluting gases
The excellent gas detection capabilities of graphene were demonstrated, and the results showed that the sensitivity can reach a single gas molecule[16]
All the density functional theory (DFT) calculation have been implemented by using the Vienna ab initio simulation package (VASP)[36,37]
Summary
Many human activities, such as burning, motor vehicle exhaust, and chemical production processes, produce polluting gases. Theoretical studies found that the interaction between pristine graphene and small molecule gases is rather weak[17], and the adsorption strength of gas molecules can be improved by introducing decoration or doping atoms into graphene[18,19] Another single element 2D material, phosphorene, was successfully obtained by mechanical stripping methods. Other applications based on surface decoration, such as hydrogen storage[31,32] and the removal of polluting gases[33,34,35], have been extensively theoretically investigated, and the results showed that the decoration of atoms can greatly improve the adsorption capacity and strength of phosphorene to the gas molecules. The electrical and magnetic properties of some metal decorated phosphorene have interesting change after NO and NO2 adsorption, indicating that metal decorated phosphorenes have great potential in NO and NO2 detection
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