Zinc oxide for gas sensing of formaldehyde: Density functional theory modelling of the effect of nanostructure morphology and gas concentration on the chemisorption reaction

2017 ◽  
Vol 193 ◽  
pp. 274-284 ◽  
Author(s):  
Hang T.T. Tran ◽  
Michelle J.S. Spencer
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Gas Concentration

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...

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.

scholarly journals Effect of Substituted Mn on Electronic Characteristics of Indium Oxide and Zinc Oxide via Density Functional Theory Studying

2017 ◽  
Vol 10 (13) ◽  
pp. 1-6 ◽  
Author(s):  
Fatemeh Amiri ◽  
Fatemeh Foroutan ◽  
Mir Masumeh Amiri ◽  
Hossein Asghar Rahnamaye Aliabad ◽  
◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Indium Oxide ◽  
Density Functional ◽  
Functional Theory

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.

Density functional theory-based investigation of hydrogen adsorption on zinc oxide (101¯0) surface: Revisited

2021 ◽  
Vol 703 ◽  
pp. 121726
Author(s):  
Manuel M. Balmeo ◽  
John Symon C. Dizon ◽  
Melvin John F. Empizo ◽  
Erick John Carlo D. Solibet ◽  
Verdad C. Agulto ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Functional Theory

Inorganic gas sensing of green phosphorene nanosheet: insights from density functional theory

2020 ◽  
Vol 32 (35) ◽  
pp. 355002
Author(s):  
Zhuo Mao ◽  
Shengjie Dong ◽  
Jiesen Li ◽  
Xiang Lin ◽  
Xiaodong Jian ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory

scholarly journals Environmentally hazardous gas sensing ability of MoS2-nanotubes: an insight from the electronic structure and transport properties

2021 ◽  
Author(s):  
Nabajyoti Baildya ◽  
Narendra Nath Ghosh ◽  
Asoke P. Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transport Properties ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Mos2 Nanotubes ◽  
Hazardous Gas

The ability of the (6,6) MoS2-nanotube (NT) to sense environmentally hazardous electrophilic and nucleophilic gases using density functional theory (DFT).

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