Details
| Original language | English |
|---|---|
| Article number | 152115 |
| Journal | Applied surface science |
| Volume | 579 |
| Early online date | 20 Dec 2021 |
| Publication status | Published - 30 Mar 2022 |
Abstract
Motivated by the latest experimental advances in the fabrication of penta-PdPS and penta-PdPSe layered materials, in this work we theoretically explore the PdPS and PdPSe monolayers as novel platforms for the detection of harmful gas molecules, including CO, CO2, NH3, NO, and NO2. We found that PdPS and PdPSe monolayers are stable semiconductors. Next, we systematically assessed the most favorable adsorption configurations and examined the electronic properties of gas-adsorbed PdPS/PdPSe monolayers. It is manifested that CO, CO2, and NH3 gas molecules are physisorbed on the PdPS, and PdPSe monolayers, while upon the adsorption of NO, and NO2, the electronic structure changes significantly. It is moreover realized that after adsorption of NO, and NO2, respectively, over the PdPS monolayers energies of 0.98, 1.01 eV are released, and over PdPSe energies of 1.12, and 1.21 eV are emitted. According to calculated recovery time, the PdPS platform yields a quick recovery after exposure to NO, and NO2 with times of 4.33 and 11.9 s, respectively, at room temperature and under UV light. PdPSe monolayers exhibits a recovery time of 1.74 s at 498 K and under visible light after interaction with NO2. Our study results suggest that PdPS and PdPSe nanosheets are eminently promising for detecting NO2 molecule.
Keywords
- 2D material, Adsorption, Density functional theory (DFT), Gas sensing, PdPSe monolayer
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- General Physics and Astronomy
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Applied surface science, Vol. 579, 152115, 30.03.2022.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Two-dimensional PdPS and PdPSe nanosheets
T2 - Novel promising sensing platforms for harmful gas molecules
AU - Aasi, Aref
AU - Mortazavi, Bohayra
AU - Panchapakesan, Balaji
N1 - Funding Information: B.M. appreciates the funding by the Deutsche Forschungsgemeinschaft under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID: 390833453). B. M is greatly thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources.
PY - 2022/3/30
Y1 - 2022/3/30
N2 - Motivated by the latest experimental advances in the fabrication of penta-PdPS and penta-PdPSe layered materials, in this work we theoretically explore the PdPS and PdPSe monolayers as novel platforms for the detection of harmful gas molecules, including CO, CO2, NH3, NO, and NO2. We found that PdPS and PdPSe monolayers are stable semiconductors. Next, we systematically assessed the most favorable adsorption configurations and examined the electronic properties of gas-adsorbed PdPS/PdPSe monolayers. It is manifested that CO, CO2, and NH3 gas molecules are physisorbed on the PdPS, and PdPSe monolayers, while upon the adsorption of NO, and NO2, the electronic structure changes significantly. It is moreover realized that after adsorption of NO, and NO2, respectively, over the PdPS monolayers energies of 0.98, 1.01 eV are released, and over PdPSe energies of 1.12, and 1.21 eV are emitted. According to calculated recovery time, the PdPS platform yields a quick recovery after exposure to NO, and NO2 with times of 4.33 and 11.9 s, respectively, at room temperature and under UV light. PdPSe monolayers exhibits a recovery time of 1.74 s at 498 K and under visible light after interaction with NO2. Our study results suggest that PdPS and PdPSe nanosheets are eminently promising for detecting NO2 molecule.
AB - Motivated by the latest experimental advances in the fabrication of penta-PdPS and penta-PdPSe layered materials, in this work we theoretically explore the PdPS and PdPSe monolayers as novel platforms for the detection of harmful gas molecules, including CO, CO2, NH3, NO, and NO2. We found that PdPS and PdPSe monolayers are stable semiconductors. Next, we systematically assessed the most favorable adsorption configurations and examined the electronic properties of gas-adsorbed PdPS/PdPSe monolayers. It is manifested that CO, CO2, and NH3 gas molecules are physisorbed on the PdPS, and PdPSe monolayers, while upon the adsorption of NO, and NO2, the electronic structure changes significantly. It is moreover realized that after adsorption of NO, and NO2, respectively, over the PdPS monolayers energies of 0.98, 1.01 eV are released, and over PdPSe energies of 1.12, and 1.21 eV are emitted. According to calculated recovery time, the PdPS platform yields a quick recovery after exposure to NO, and NO2 with times of 4.33 and 11.9 s, respectively, at room temperature and under UV light. PdPSe monolayers exhibits a recovery time of 1.74 s at 498 K and under visible light after interaction with NO2. Our study results suggest that PdPS and PdPSe nanosheets are eminently promising for detecting NO2 molecule.
KW - 2D material
KW - Adsorption
KW - Density functional theory (DFT)
KW - Gas sensing
KW - PdPSe monolayer
UR - http://www.scopus.com/inward/record.url?scp=85121564049&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2021.152115
DO - 10.1016/j.apsusc.2021.152115
M3 - Article
AN - SCOPUS:85121564049
VL - 579
JO - Applied surface science
JF - Applied surface science
SN - 0169-4332
M1 - 152115
ER -