# Nitrogen dioxide and ammonia gas molecules interaction studies on phosphorene nanosheet --- a DFT investigation

## TL;DR

This study uses DFT calculations to investigate how nitrogen dioxide and ammonia gases interact with passivated phosphorene nanosheets, revealing their potential as effective chemical sensors due to favorable adsorption energies.

## Contribution

It introduces passivated phosphorene nanosheets and analyzes their interaction with NO₂ and NH₃ gases, demonstrating their suitability for sensing applications.

## Key findings

- Negative adsorption energies indicate strong gas binding.
- Hydrogenated and fluorinated PNS are effective for gas sensing.
- Adsorption affects HOMO-LUMO gap and charge transfer.

## Abstract

The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO$_2$) and ammonia (NH$_3$), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we have introduced the passivation of hydrogen and fluorine at the terminated edge. The structural solidity of both hydrogen and fluorine passivated PNS is verified in terms of formation energy. The main objective of this research work is to probe NO$_2$ and NH$_3$ gases using PNS as a base sensing material. The adsorption of various preferential adsorption sites of these gas molecules is studied in accordance with the average HOMO-LUMO gap changes, natural-bond-orbital (NBO) charge transfer, HOMO-LUMO gap, and adsorption energy. Notably, the negative value of adsorption energy is found upon the adsorption of NO$_2$ and NH$_3$ on PNS and it is in the range of $-1.36$ to $-2.45$ eV. The findings of the present research work recommend that the hydrogenated and fluorinated PNS can be effectively used as a chemical sensor against NO$_2$ and NH$_3$ molecules.