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.

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.

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 Insight into the Self-Assembly of Water-Soluble Perylene Bisimide Derivatives Through a Combined Computational and Experimental Approach

2019 ◽  
Author(s):  
Emily R. Draper ◽  
Liam Wilbraham ◽  
Dave J. Adams ◽  
Matthew Wallace ◽  
Martijn Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Colloidal Stability ◽  
Water Soluble ◽  
The Self ◽  
Functional Theory ◽  
Perylene Bisimide ◽  
Aggregate Growth ◽  
Perylene Bisimides

We use a combination of computational and experimental techniques to study the self-assembly and gelation of water-soluble perylene bisimides derivatised at the imide position with an amino acid. Specifically, we study the likely structure of self-assembled aggregates of the alanine-functionalised perylene bisimide (PBI-A) and the thermodynamics of their formation using density functional theory and predict the UV-vis spectra of such aggregates using time-dependent density functional theory. We compare these predictions to experiments in which we study the evolution of the UV-Vis and NMR spectra and rheology of alkaline PBI-A solutions when gradually decreasing the pH. Based on the combined computational and experimental results, we show that PBI-A self-assembles at all pH values but that aggregates grow in size upon protonation. Gelation is driven not by aggregate growth but reduction of the aggregation surface-charge and a decrease in the colloidal stability of the aggregation with respect to agglomeration.

Understanding molecular self-assembly of a diol compound by considering competitive interactions

2016 ◽  
Vol 18 (39) ◽  
pp. 27390-27395 ◽  
Author(s):  
Oscar Díaz Arado ◽  
Maike Luft ◽  
Harry Mönig ◽  
Philipp Alexander Held ◽  
Armido Studer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Scanning Tunneling Microscopy ◽  
Self Assembly ◽  
Density Functional ◽  
Competitive Interactions ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
Chemical Groups

With a combination of scanning tunneling microscopy and density functional theory, effects on molecular self-assembly involving two distinct chemical groups were investigated.

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