scholarly journals Rh-doped MoSe2 as a toxic gas scavenger: a first-principles study

2019 ◽  
Vol 1 (2) ◽  
pp. 772-780 ◽  
Author(s):  
Hao Cui ◽  
Guozhi Zhang ◽  
Xiaoxing Zhang ◽  
Ju Tang
Keyword(s):  
Gas Sensor ◽  
First Principles ◽  
Potential Application ◽  
Stable Configuration ◽  
First Principles Study ◽  
Toxic Gases ◽  
Toxic Gas

Using first-principles theory, we investigated the most stable configuration for the Rh dopant on a MoSe2 monolayer, and the interaction of the Rh-doped MoSe2 (Rh-MoSe2) monolayer with four toxic gases (CO, NO, NO2 and SO2) to exploit the potential application of the Rh-MoS2 monolayer as a gas sensor or adsorbent.

High sensitive and selective toxic gas sensor based on monolayer Tetra-MoN2 for sensing NO: A first-principles study

2021 ◽  
Vol 769 ◽  
pp. 138359
Author(s):  
Ziwei Chen ◽  
Fusheng Zhang ◽  
Hui Li ◽  
Peixuan Jiang ◽  
Xianping Chen ◽  
...  
Keyword(s):  
Gas Sensor ◽  
First Principles ◽  
First Principles Study ◽  
Toxic Gas

scholarly journals First-Principles Insight into Pd-Doped C3N Monolayer as a Promising Scavenger for NO, NO2 and SO2

Nanomaterials ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 1267
Author(s):  
Ruochen Peng ◽  
Qu Zhou ◽  
Wen Zeng
Keyword(s):  
Gas Sensor ◽  
First Principles ◽  
Gas Adsorption ◽  
Binding Energies ◽  
Sensing Mechanism ◽  
Toxic Gases ◽  
Application Potential ◽  
Toxic Gas ◽  
No2 Adsorption ◽  
Adsorption Systems

The adsorption and sensing behavior of three typical industrial toxic gases NO, NO2 and SO2 by the Pd modified C3N monolayer were studied in this work on the basic first principles theory. Meanwhile, the feasibility of using the Pd doped C3N monolayer (Pd-C3N) as a sensor and adsorbent for industrial toxic gases was discussed. First, the binding energies of two doping systems were compared when Pd was doped in the N-vacancy and C-vacancy sites of C3N to choose the more stable doping structure. The result shows that the doping system is more stable when Pd is doped in the N-vacancy site. Then, on the basis of the more stable doping model, the adsorption process of NO, NO2 and SO2 by the Pd-C3N monolayer was simulated. Observing the three gases adsorption systems, it can be found that the gas molecules are all deformed, the adsorption energy (Ead) and charge transfer (QT) of three adsorption systems are relatively large, especially in the NO2 adsorption system. This result suggests that the adsorption of the three gases on Pd-C3N belongs to chemisorption. The above conclusions can be further confirmed by subsequent deformable charge density (DCD) and density of state (DOS) analysis. Besides, through analyzing the band structure, the change in electrical conductivity of Pd-C3N after gas adsorption was studied, and the sensing mechanism of the resistive Pd-C3N toxic gas sensor was obtained. The favorable adsorption properties and sensing mechanism indicate that the toxic gas sensor and adsorbent prepared by Pd-C3N have great application potential. Our work may provide some guidance for the application of a new resistive sensor and gas adsorbent Pd-C3N in the field of toxic gas monitoring and adsorption.

Silicon Oxycarbide-Derived Carbon as Potential NO2 Gas Sensor: A First Principles’ Study

2018 ◽  
Vol 39 (11) ◽  
pp. 1760-1763 ◽  
Author(s):  
Ningbo Liao ◽  
Hongming Zhou ◽  
Beirong Zheng ◽  
Wei Xue
Keyword(s):  
Gas Sensor ◽  
First Principles ◽  
Silicon Oxycarbide ◽  
First Principles Study ◽  
No2 Gas Sensor

The potential application of black and blue phosphorene as cathode materials in rechargeable aluminum batteries: a first-principles study

2019 ◽  
Vol 21 (13) ◽  
pp. 7021-7028 ◽  
Author(s):  
Xiang Xiao ◽  
Mingyong Wang ◽  
Jiguo Tu ◽  
Shuqiang Jiao
Keyword(s):  
Cathode Material ◽  
Cathode Materials ◽  
First Principles ◽  
Industrial Application ◽  
Potential Application ◽  
Aluminum Ion ◽  
First Principles Study ◽  
Blue Phosphorene

Developing a suitable cathode material for rechargeable aluminum-ion batteries (AIBs) is currently recognized as a key challenge in pushing AIBs from lab-level to industrial application.

Fabrication and design of a toxic gas sensor based on polyaniline/titanium dioxide nanocomposite film by layer-by-layer self-assembly

RSC Advances ◽  
2015 ◽  
Vol 5 (72) ◽  
pp. 58211-58219 ◽  
Author(s):  
Shaoqing Cui ◽  
Jun Wang ◽  
Xinlei Wang
Keyword(s):  
Titanium Dioxide ◽  
Shelf Life ◽  
Gas Sensor ◽  
Self Assembly ◽  
Nanocomposite Film ◽  
Layer By Layer ◽  
Toxic Gases ◽  
Life Evaluation ◽  
Toxic Gas

A QCM gas sensor was fabricated by a self-assembly approach with ultrathin nanocomposite PANI/TiO2. It was demonstrated to be sensitive to toxic gases (10 ppm) and to be effective in shelf-life evaluation.

Si-doped MoS2 sheet as phosgene gas sensor: A first principles study

2019 ◽  
Author(s):  
Archana Sharma ◽  
Md. Shahzad Khan ◽  
Anurag Srivastava ◽  
Mohd. Shahid Khan ◽  
Mushahid Husain
Keyword(s):  
Gas Sensor ◽  
First Principles ◽  
First Principles Study ◽  
Si Doped

First-principles study on the C-excess C3B for its potential application in sensing NO2 and NO

2020 ◽  
Vol 512 ◽  
pp. 145611
Author(s):  
Xiaoye Sun ◽  
Zhe Song ◽  
Qin Liu ◽  
Bo Xiao ◽  
Yanchun Li ◽  
...  
Keyword(s):  
First Principles ◽  
Potential Application ◽  
First Principles Study
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