DFT Study of NH3 adsorption on 2D monolayer MXenes (M2C, M = Cr, Fe) via oxygen functionalization: suitable materials for gas sensors

FlatChem ◽  
2021 ◽  
pp. 100329
Author(s):  
A. Aseema Banu ◽  
S. Sinthika ◽  
S. Premkumar ◽  
J. Vigneshwaran ◽  
Smagul Zh Karazhanov ◽  
...  
Keyword(s):  
Gas Sensors ◽  
Dft Study ◽  
Nh3 Adsorption

DFT study of NH3 adsorption on pristine, Ni- and Si-doped graphynes

2014 ◽  
Vol 378 (30-31) ◽  
pp. 2184-2190 ◽  
Author(s):  
Ali Ahmadi Peyghan ◽  
Somayeh F. Rastegar ◽  
Nasser L. Hadipour
Keyword(s):  
Dft Study ◽  
Nh3 Adsorption ◽  
Si Doped

scholarly journals Polyaniline-based gas sensors: DFT study on the effect of side groups

2021 ◽  
pp. 113526
Author(s):  
Gabriel P. Oliveira ◽  
Bruno H. Barboza ◽  
Augusto Batagin-Neto
Keyword(s):  
Gas Sensors ◽  
Dft Study

scholarly journals A DFT study and experimental evidence of the sonication-induced cleavage of molybdenum sulfide Mo2S3 in liquids

2017 ◽  
Vol 5 (26) ◽  
pp. 6601-6610 ◽  
Author(s):  
Mariia N. Kozlova ◽  
Andrey N. Enyashin ◽  
Ekaterina D. Grayfer ◽  
Vitalii A. Kuznetsov ◽  
Pavel E. Plyusnin ◽  
...  
Keyword(s):  
Thin Films ◽  
Experimental Evidence ◽  
Gas Sensors ◽  
Molybdenum Sulfide ◽  
Dft Study

Bulk Mo2S3 may be dispersed into colloidal nanosheets and assembled into thin films with potential for use in gas sensors.

scholarly journals First-Principles Study for Gas Sensing of Defective SnSe2 Monolayers

2020 ◽  
Vol 10 (5) ◽  
pp. 1623
Author(s):  
Wei-Ying Cheng ◽  
Huei-Ru Fuh ◽  
Ching-Ray Chang
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
Gas Sensing ◽  
First Principles Study ◽  
Nh3 Adsorption ◽  
Potential Applications ◽  
Gas Molecules ◽  
No2 Adsorption

We report the interaction between gas molecules (NO2 and NH3) and the SnSe2 monolayers with vacancy and dopants (O and N) for potential applications as gas sensors. Compared with the gas molecular adsorbed on pristine SnSe2 monolayer, the Se-vacancy SnSe2 monolayer obviously enhances sensitivity to NO2 adsorption. The O-doped SnSe2 monolayer shows similar sensitivity to the pristine SnSe2 monolayer when adsorbing NO2 molecule. However, only the N-doped SnSe2 monolayer represents a visible enhancement for NO2 and NH3 adsorption. This work reveals that the selectivity and sensitivity of SnSe2-based gas sensors could be improved by introducing the vacancy or dopants.

NH3 adsorption on the Lewis and Bronsted acid sites of MoO3 (010) surface: A cluster DFT study

2014 ◽  
Vol 288 ◽  
pp. 690-694 ◽  
Author(s):  
Zhifeng Yan ◽  
Junyan Fan ◽  
Zhijun Zuo ◽  
Zhe Li ◽  
Jinshan Zhang
Keyword(s):  
Acid Sites ◽  
Dft Study ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Brønsted Acid Sites ◽  
Brönsted Acid ◽  
Nh3 Adsorption ◽  
Brönsted Acid Sites ◽  
Bronsted Acid Sites

DFT Study of Polyaniline NH3, CO2, and CO Gas Sensors: Comparison with Recent Experimental Data

2013 ◽  
Vol 117 (45) ◽  
pp. 23701-23711 ◽  
Author(s):  
Habib Ullah ◽  
Anwar-ul-Haq Ali Shah ◽  
Salma Bilal ◽  
Khurshid Ayub
Keyword(s):  
Experimental Data ◽  
Gas Sensors ◽  
Dft Study ◽  
Recent Experimental Data ◽  
Co Gas

scholarly journals Improving Ammonia Detecting Performance of Polyaniline Decorated rGO Composite Membrane with GO Doping

Materials ◽  
2021 ◽  
Vol 14 (11) ◽  
pp. 2829
Author(s):  
Yubin Yuan ◽  
Haiyang Wu ◽  
Xiangrui Bu ◽  
Qiang Wu ◽  
Xuming Wang ◽  
...  
Keyword(s):  
Gas Sensors ◽  
Gas Sensing ◽  
Response Process ◽  
Ammonia Gas ◽  
Adsorption Sites ◽  
Nh3 Adsorption ◽  
Doped Polyaniline ◽  
Ammonia Gas Sensors ◽  
Gas Response ◽  
Sensing Performance

Gas-sensing performance of graphene-based material has been investigated widely in recent years. Polyaniline (PANI) has been reported as an effective method to improve ammonia gas sensors’ response. A gas sensor based on a composite of rGO film and protic acid doped polyaniline (PA-PANI) with GO doping is reported in this work. GO mainly provides NH3 adsorption sites, and PA-PANI is responsible for charge transfer during the gas-sensing response process. The experimental results indicate that the NH3 gas response of rGO is enhanced significantly by decorating with PA-PANI. Moreover, a small amount of GO mixed with PA-PANI is beneficial to increase the gas response, which showed an improvement of 262.5% at 25 ppm comparing to no GO mixing in PA-PANI.

scholarly journals The interaction of two-dimensional α- and β-phosphorus carbide with environmental molecules: a DFT study

2020 ◽  
Vol 22 (20) ◽  
pp. 11307-11313
Author(s):  
Andrey A. Kistanov ◽  
Elena A. Korznikova ◽  
Marko Huttula ◽  
Wei Cao
Keyword(s):  
Gas Sensors ◽  
Electronic Devices ◽  
Dft Study ◽  
Two Dimensional

The recently fabricated α- and β-PC have been proposed for application in gas sensors and electronic devices.

scholarly journals Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection

Membranes ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 77
Author(s):  
Guangjun Chen ◽  
Lei Gan ◽  
Huihui Xiong ◽  
Haihui Zhang
Keyword(s):  
Gas Sensors ◽  
High Performance ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
So2 Adsorption ◽  
Nh3 Adsorption ◽  
Weak Adsorption ◽  
Si Doped ◽  
Large Charge

Designing a high-performance gas sensor to efficiently detect the hazardous NH3 molecule is beneficial to air monitoring and pollution control. In this work, the first-principles calculations were employed to investigate the adsorption structures, electronic characteristics, and gas sensing properties of the pristine and B-, N-, P-, Al-, and Si-doped penta-graphene (PG) toward the NH3, H2S, and SO2 molecules. The results indicate that the pristine PG is insensitive to those toxic gases due to the weak adsorption strength and long adsorption distance. Nevertheless, the doping of B, N, Al, and Si (B and Al) results in the transition of NH3 (H2S and SO2) adsorption from physisorption to chemisorption, which is primarily ascribed to the large charge transfer and strong orbital hybridizations between gas molecules and doping atoms. In addition, NH3 adsorption leads to the remarkable variation of electrical conductivity for the B-, N-, and Si-doped PG, and the adsorption strength of NH3 on the B-, N-, and Si-doped PG is larger than that of H2S and SO2. Moreover, the chemically adsorbed NH3 molecule on the N-, B-, and Si-doped PG can be effectively desorbed by injecting electrons into the systems. Those results shed light on the potential application of PG-based nanosheets as reusable gas sensors for NH3 detection.

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