First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

Abstract

The diverse coordination environment on the surface of carbon-based nanomaterials contributes significantly to their unique adsorption properties. Here, we perform firstprinciples calculations to determine the sensitivity and selectivity of pristine, 1B, and homonuclear 2B-doped graphdiyne, pentagraphene, and phagraphene structures toward toxic phosgene (COCl 2 ) gas molecule. The strength of the phosgene gas adsorption on the perfect surfaces is negligible, while the substitution of homonuclear boron on the studied substrates can make inert carbon allotropes into an active material for capturing the COCl 2 gas molecule. Further, the charge density difference and Lowdin charge analysis were computed to provide additional insights for understanding the phenomenon clearly, and the results are completely consistent with the observed trends. The prominent changes in the electronic structure of homonuclear boron-doped surfaces indicate strong reactivity toward phosgene gas molecules, thereby inducing significant variations in the conductivity or resistivity of the sensing device. The π electron occupancy is correlated with the sensing of carbon materials toward phosgene. Overall, homonuclear 2B-doped graphidyne and 1B/2B-doped pentagraphene display high selectivity and sensitivity with better performance, which makes them potential candidates toward target phosgene gas molecules. These fundamental atomic-scale insights may furnish novel outcomes into the rational design of defect engineered carbon-based nanomaterials for the detection of toxic phosgene gas molecules.

Nanoporous Triangulene-Based Frameworks for the Separation of Petroleum Hydrocarbons: Electronic, Magnetic, Optical, and Adsorption Properties

“…We utilized the equation τ = υ –1 e – E ads / K B T to estimate the recovery time for our proposed models, where υ –1 is the attempt frequency, E ads is the adsorption energy, K B is Boltzmann’s constant in electronvolts, and T is the temperature. For our work, the attempt frequency value of 10 –12 s –1 was chosen Table displays the recovery times for both TNs and the TNs-metal complex forms.…”

“…For our work, the attempt frequency value of 10 −12 s −1 was chosen. 48 Table 5 displays the recovery times for both TNs and the TNsmetal complex forms. The calculated recovery times for all of the complexes are listed in the following sequence: TNshydrocarbon followed by TNs-metal-hydrocarbon.…”

“…Theoretical investigations are crucial for understanding and predicting intermolecular interactions between a certain material and a gas or pollutant. For instance, the calculated energy gap can be used to calculate the conductivity and I – V curves before and after gas adsorption, which are important for sensitivity study. , Based on the calculated ground-state energy, the adsorption energy can be calculated, which, in addition to charge transfer, indicates the strength and type of the intermolecular interactions . Moreover, ab initio molecular dynamics can be used to simulate the potential energy and bond lengths at high temperature to test the thermal stability of the material at mhigh desorption temperature. , While TFs are crystal structures exhibiting translation invariance, their interaction with hydrocarbon molecules is stochastic in nature, which implies a breaking of the translation invariance.…”

“…46,47 Based on the calculated ground-state energy, the adsorption energy can be calculated, which, in addition to charge transfer, indicates the strength and type of the intermolecular interactions. 48 Moreover, ab initio molecular dynamics can be used to simulate the potential energy and bond lengths at high temperature to test the thermal stability of the material at mhigh desorption temperature. 49,50 While TFs are crystal structures exhibiting translation invariance, their interaction with hydrocarbon molecules is stochastic in nature, which implies a breaking of the translation invariance.…”

Machine learning and DFT investigation of CO, CO2 and CH4 adsorption on pristine and defective two-dimensional magnesene

“…These types of observations have already been reported for the adsorption of COCl 2 gas on the surface of carbon-based pristine and doped graphdiyne, pentagraphene, and phagraphene structures. 71 Nevertheless, the change of the work function for all configurations with the presence of gas molecules is negligible and these minute variations do not affect the sensing performance of PR, MV, DV1 and DV2. Additionally, we analyzed the recovery time or desorption time of the adsorbed gas molecules from the surface of the 2D-Mg configurations.…”