Adsorption properties of the phosgene molecule on pristine graphyne, BN- and Si-doped graphynes: DFT study

Abstract

This work explores the influence of adatoms such as boron (B), nitrogen (N), and silicon (Si) on the activity of graphyne toward phosgene adsorption by the density functional theory (DFT) calculations. The adsorbent systems include virgin and doped graphyne, in which each adatom (B, N, and Si) is substituted for the carbon atom in the aromatic core. The adsorption energy, energy gap, molecular electrostatic potential, density of state, and work function are estimated to predict the adsorption behavior of phosgene over graphyne. The obtained results demonstrate the progressive change in the phosgene adsorption and exhibit a notable increase in negative values for adsorption energy by doping heteroatom in the molecular structure of adsorbent. The electronic perturbations induced by doped atoms, especially Si, enhance the sensitivity of graphyne toward the adsorbed phosgene, and the electronic properties are changed after phosgene adsorption in all complexes. A sensible justification for this observation can be provided by the energy gap analysis. Over the range of our study, B, N and Si-doped clusters can be introduced as promising chemical sensors for phosgene monitoring.