Electronic and adsorption properties of the Zigzag-Edged triangle graphene flakes doped with transition metal: DFT investigation

Abstract Since there is a significant risk to human health from atmospheric pollutants, the impacts of NO, CO, and HCN gases’ adsorption and TM (Sc to Zn) doping on the electrical and optical characteristics of the zigzag-edged triangle graphene flakes have been examined by applying DFT computations at B3LYP-D3/6-311 + G(d). The findings generally indicate that these gases exhibit a negative adsorption energy, suggesting a strong molecular-cluster interaction. In general, CO, NO, and HCN seem to be more effectively adsorbed by the 5-TGF cluster than the 3-TGF and 4-TGF. Investigations using natural bond orbitals (NBOs). Research on the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) shows that this interaction was both strong and noncovalent. The n-TGFs ( n = 3–5) flakes serve as potential adsorbents for removing CO, NO, and HCN polluting gases. They can be utilized as the fundamental structural part in the creation of gas sensors with great sensitivity.