A study by IIT Guwahati investigated the sensing potential of Pyridinic Dominance N-doped graphene nanosheets as a gas sensor for SO2. Using Spin-Polarized Density Functional Theory and Ab Initio Molecular Dynamics simulation, the researchers examined the effect of applied biaxial strain and external electric field on the interaction between SO2 molecules and the sensor.
The results showed that the adsorption energies of PNG monolayers were regulated from 0.51 eV to 0.76 eV with a maximal regulating amplitude of 0.25 eV. The interaction strength of O2, N2, CO2, and humidity was 0.4 V/, indicating that PNG has high selectivity towards hazardous SO2 gas.
- A study by IIT Guwahati investigated the sensing potential of Pyridinic Dominance N-doped graphene nanosheets as a gas sensor for SO2. Using Spin-Polarized Density Functional Theory and Ab Initio Molecular Dynamics simulation, the researchers examined the effect of applied biaxial strain and external electric field on the interaction between SO2 molecules and the sensor.
- Bullet Point Summary:
- What this paper is about
- What you can learn
Bullet Point Summary:
- Study investigates the potential of Pyridinic Dominance N-doped graphene as a gas sensor for SO2
- Examines the effect of applied biaxial strain and external electric field on interaction with SO2 molecules
- Results show regulation of adsorption energies from 0.51 eV to 0.76 eV
- High selectivity towards hazardous SO2 gas with interaction strength of 0.4 V/
Nath and Sarma conducted a study to determine the potential of Pyridinic Dominance N-doped graphene as a gas sensor for SO2. The study was based on Spin-Polarized Density Functional Theory and Ab Initio Molecular Dynamics simulation and aimed to examine the effect of applied biaxial strain and external electric field on the interaction between SO2 molecules and the sensor. The results showed that the adsorption energies of PNG monolayers were regulated from 0.51 eV (0%) to 0.76 eV (3%) with a maximal regulating amplitude of 0.25 eV. The interaction strength of O2, N2, CO2, and humidity was 0.4 V/, indicating high selectivity towards hazardous SO2 gas. The study is a step towards realizing an efficient gas sensor and validates the sensing capability of PNG monolayers as an SO2 gas sensor.
Pyridinic Dominance N-Doped Graphene: A Potential Material for SO 2 Gas Detection
Nath; Sarma
Full text link: https://doi.org/10.1021/acs.jpca.2c06154
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What this paper is about
- Considering the parameters mentioned above, we have studied pyridinic dominance N-doped graphene nanosheets to explore their sensing potential for SO 2 within the framework of spin-polarized density functional theory and ab initio molecular dynamics simulation.
- Further, to verify the selectivity of PNG monolayers toward SO 2 molecule, we look into the adsorption of several major air constituents such as O, N, humidity, and CO.
- The impact of applied biaxial strain and the external electric field was also examined to tailor further the strength of the interaction between the SO 2 molecule and the sensor.
What you can learn
- We considered the biaxial strain and electric field’s range 3.0% to +3.0% and 0.4 to +0.4 V/, respectively, with respect to the adsorption energy.
- In summary, the interaction between PNG monolayers and SO 2 molecules was investigated using density functional theory and ab initio molecular dynamics is an effort to determine the potential of PNG monolayers as SO 2 gas sensors.
- Our work with pyridinic dominance N-doped graphene monolayers is a step toward realizing the vision of an efficient gas sensor, and we hope this work validates the sensing capability of these materials as a SO 2 gas sensor.
- What is the main focus of the paper?
The main focus of the paper is to study the potential of pyridinic dominance N-doped graphene nanosheets as sensors for detecting SO2 gas. This is done by examining the interaction between the SO2 molecule and the sensor, as well as the impact of applied biaxial strain and external electric fields on the interaction.
- What method was used to investigate the interaction between PNG monolayers and SO2 molecules?
The interaction between PNG monolayers and SO2 molecules was investigated using spin-polarized density functional theory (SPDOS) and ab initio molecular dynamics (AIMD) simulation.
- What other air constituents were studied to determine the selectivity of PNG monolayers towards SO2?
The selectivity of PNG monolayers towards SO2 was determined by studying the adsorption of several major air constituents such as O2, N2, humidity (H2O), and CO2.
- What was the impact of applied biaxial strain and external electric field on the interaction between the SO2 molecule and the sensor?
The impact of applied biaxial strain and external electric field was found to tailor the strength of the interaction between the SO2 molecule and the sensor.
- What was the aim of the study with PNG monolayers?
The aim of the study with PNG monolayers was to determine the potential of these materials as SO2 gas sensors.
