Improvement the formaldehyde sensing and detection through Pt-doped graphdiyne monolayer: Quantum chemical study

Abstract

One of the commonly employed chemical feedstocks is formaldehyde (CH2O), which has diverse applications in many fields. However, CH2O might have detrimental effects on human because of its toxicity. Hence, it is of utmost significance to effectively monitor and detect CH2O. Within this piece of research, the adhesion attributes of the pristine graphdiyne (PGRD) and Pt-doped GRD (Pt@GRD) for CH2O were examined through DFT calculations. Moreover, the HOMO-LUMO energy levels, electrostatic potentials, energy band structures, adhesion structure parameters, and doping site optimizations of the Pt@GRD were investigated. Based on the results, doping the Pt atom the optimal site (CII) dramatically reduced the energy gap and substantially enhanced the electrical conductance. The PGRD was not suitable for the detection of CH2O with high sensitivity since it used mainly physisorption. However, there was a robust chemical adsorption between Pt@GRD and CH2O via the chemical reaction and hybridization of the Pt-d orbital with the molecular orbital of CH2O. The performance of Pt@GRD as a novel 2D material in detecting CH2O was extremely high. The current results can provide useful insights into developing future sensors for the detection of various gasses.