Pyridinic Dominance N-Doped Graphene: A Potential Material for SO₂ Gas Detection

Abstract

The sensors based on graphene have shown great promise in the detection of toxic air pollutants that are detrimental to nature and create risks to human health. Many recent experimental and computational efforts have been dedicated to sensor concepts incorporating pure graphene, graphene oxide, and doped graphene. Herein, a combination of spin-polarized density functional theory (DFT) with van der Waals correction and ab initio molecular dynamics (AIMD) approaches are utilized to assess the gas sensing potential of pyridinic dominance N-doped graphene (PNG) toward SO2 detection. The potential of PNG systems as SO2 sensing can be explored through an in-depth analysis of adsorption energies, electronic parameters, charge transfer, selectivity, and thermal stability. It is further demonstrated that external strains and the modulation of external electric fields are two effective ways to modify the adsorption strength. In light of these findings, our studies suggest that PNG monolayers have the potential to be an essential substrate for the detection of SO2.

Exploring π–π interactions and electron transport in complexes involving a hexacationic host and PAH guest: a promising avenue for molecular devices

“…At the same time, this orbital hybridization will affect how the system's conductivity varies. 71 To better understand the orbital overlapping of the host–guest interaction, the density of states (DOS) was calculated for complexes G1⊂H and G7⊂H, which have a minimum and maximum number of π-electron guests, respectively. The DOS of the G1⊂H shows no observable hybridizing states near the Fermi level ( E F ), as depicted in Fig.…”

Realization of efficient and selective NO and NO2 detection via surface functionalized h-B2S2 monolayer

“…The computed adsorption energy (E ads ) of the gas molecules over the Oh-B 2 S 2 monolayer was given by eqn (2) 23,36…”

“…The term selectivity refers to potential of gas sensors to distinguish particular gas molecules from various gases. 23,36 Therefore, to investigate the Oh-B 2 S 2 monolayer for its potential application as a practical gas sensor, we have determined the impact of prominent environmental gases along with some other gases (such as O 2 , N 2 , H 2 , H 2 O, O 3 , and CH 4 ) 63 on its surface. The H 2 O molecule was incorporated into our calculation to determine humidity.…”

“…67 Furthermore, we have determined the desorption time (t) of the gas molecule at a temperature of 300 K. It refers to the minimum amount of time needed for a sensor to remove the adsorbed gases from its surface. The value of t can be theoretically determined by using the transition state theory and van't-Hoff-Arrhenius equation 36,68 as follows:…”

First‐Principles Electronic Structure Calculations on Modified Graphene Sheets for Solar Cell Applications: A Review

“…[25,26] Graphene has a very high specific surface area, it possesses a high carrier mobility and a high Young's modulus at room temperature, making it a versatile material with numerous applications. [27,28] For instance, graphene-related materials have shown great potential as battery electrodes, [29,30] catalysts, [31] sensors [32] and additives to organic materials. [33] Their outstanding properties contribute to improved energy storage systems, efficient catalytic reactions, highly sensitive sensing devices and enhanced material proper-ties.…”