Room-temperature SO2 gas-sensing properties based on a metal-doped MoS2 nanoflower: an experimental and density functional theory investigation

2017 ◽  
Vol 5 (39) ◽  
pp. 20666-20677 ◽  
Author(s):  
Dongzhi Zhang ◽  
Junfeng Wu ◽  
Peng Li ◽  
Yuhua Cao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Gas Sensing ◽  
Single Step ◽  
Hydrothermal Route ◽  
Functional Theory ◽  
Gas Sensing Properties ◽  
Metal Doped ◽  
So2 Gas

This paper demonstrates a sulfur dioxide (SO2) gas sensor based on a transition-metal-doped molybdenum disulfide (MoS2) nanocomposite synthesized via a facile single-step hydrothermal route.

Experimental and density functional theory investigation of Pt-loaded titanium dioxide/molybdenum disulfide nanohybrid for SO2 gas sensing

2019 ◽  
Vol 43 (12) ◽  
pp. 4900-4907 ◽  
Author(s):  
Dongzhi Zhang ◽  
Maosong Pang ◽  
Junfeng Wu ◽  
Yuhua Cao
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Molybdenum Disulfide ◽  
Self Assembly ◽  
High Performance ◽  
Density Functional ◽  
Gas Sensing ◽  
Layer By Layer ◽  
Functional Theory ◽  
So2 Gas

A high-performance sulfur dioxide sensor based on a platinum-loaded titanium dioxide/molybdenum disulfide ternary nanocomposite is synthesized via layer-by-layer self-assembly.

scholarly journals Gas-Sensing Properties of the SiC Monolayer and Bilayer: A Density Functional Theory Study

ACS Omega ◽  
2020 ◽  
Vol 5 (21) ◽  
pp. 12364-12373
Author(s):  
Zijia Zhao ◽  
Yongliang Yong ◽  
Qingxiao Zhou ◽  
Yanmin Kuang ◽  
Xiaohong Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Gas Sensing ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Sensing Properties ◽  
Gas Sensing Properties

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory

2009 ◽  
Vol 79-82 ◽  
pp. 1245-1248 ◽  
Author(s):  
Pei Lin Han ◽  
Xiao Jing Wang ◽  
Yan Hong Zhao ◽  
Chang He Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Absorption Edge ◽  
Density Functional ◽  
Red Shift ◽  
Functional Theory ◽  
Photoactive Materials ◽  
Metal Doped

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

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