A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene

Article Chemistry, Multidisciplinary

Theoretical study of SF6 decomposition products adsorption on metal oxide cluster-modified single-layer graphene

Qingfang Zhang et al.

Summary: The study introduces metal oxide-modified graphene sensor as an effective method for detecting SF6 decomposition products, improving the adsorption activity of graphene surface and estimating the operating state of GIS effectively.

JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY (2022)

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Article Chemistry, Analytical

Metal oxide gas sensors for detecting NO2 in industrial exhaust gas: Recent developments

Qingting Li et al.

Summary: This article reviews the NO2 gas sensor based on metal oxides. It discusses the hazards of NO2, the disadvantages of chemiresistive sensors based on metal oxides, and different sensitive materials. It also explores NO2 gas sensors based on metal oxides from various aspects such as morphology, preparation, modification, doping, and composite.

SENSORS AND ACTUATORS B-CHEMICAL (2022)

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Article Chemistry, Physical

Adsorption and sensing performances of transition metal (Ag, Pd, Pt, Rh, and Ru) modified WSe2 monolayer upon SF6 decomposition gases (SOF2 and SO2F2)

Zhicheng Liu et al.

Summary: In this study, the adsorption of SF6 decomposition products on transition metal modified WSe2 was explored. The results showed that while certain modified systems were sensitive to gases, the five modified systems studied were not suitable for gas-sensing equipment in relation to SF6 decomposition products. Other modified systems can be used to detect gases by measuring the change in conductivity after adsorption.

APPLIED SURFACE SCIENCE (2022)

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Article Chemistry, Physical

First-principles analysis of Ti3C2Tx MXene as a promising candidate for SF6 decomposition characteristic components sensor

Fuping Zeng et al.

Summary: SF6 decomposition characteristic components detection using 2D MXene as sensing material shows that hydroxyl groups terminated Ti3C2Tx MXene has the best gas adsorption performance, indicating promising sensing ability for Ti3C2(OH)(2) as a potential candidate for SF6 decomposition characteristic components sensor.

APPLIED SURFACE SCIENCE (2022)

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Article Materials Science, Multidisciplinary

Transition metal oxides (NiO, SnO2, In2O3) modified graphene: A promising candidate to detect and scavenge CO, C2H2, and CH4 gases

Xiaoyan Hu et al.

Summary: This study conducted a density functional theory investigation on the adsorption of CO, C2H2, and CH4 gases on transition metal oxides (NiO, SnO2, In2O3) modified graphene monolayer. The potential applications of the NiO/SnO2/In2O(3) modified graphene monolayer in adsorbents and gas-sensitive materials are discussed, considering the modified model, band structure, synergistic effect, adsorption energy, adsorption distance, adsorption structure, electron transfer, and density of state.

DIAMOND AND RELATED MATERIALS (2022)

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Article Chemistry, Multidisciplinary

Impact of the Nanocarbon on Magnetic and Electrodynamic Properties of the Ferrite/Polymer Composites

Alex V. Trukhanov et al.

Summary: This study prepared composites based on hexaferrite, polymer matrix, and carbon nanomaterials, and investigated the impact of different nanosized carbon on their magnetic and electrodynamic properties.

NANOMATERIALS (2022)

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Article Chemistry, Physical

Electronic properties of Ptn (n=4, 13, 15) nanoclusters decorated MoSe2 monolayer and its effect on C2H2 adsorption: First principles study

Yingang Gui et al.

Summary: In this study, the electrical properties of Pt nanoclusters decorated MoSe2 monolayer were investigated through DFT calculation, analyzing the binding mechanism and electron characteristics of different Pt clusters on MoSe2 surface. The research suggests that Pt clusters may not have a large binding size on the surface due to poor wettability, and an oversized Pt cluster may lead to an antibonding orbit closer to the Fermi level.

APPLIED SURFACE SCIENCE (2021)

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Article Materials Science, Multidisciplinary

Structural features, magnetic and ferroelectric properties of SrFe10.8In1.2O19 compound

Vitalii Turchenko et al.

Summary: The study found that the solid solution of SrFe10.8In1.2O19 hexaferrite exhibits ferroelectric properties at room temperature, challenging the conventional description of hexaferrite crystal structure. The magnetic structure and thermal expansion of the unit cell were investigated in a temperature range, with controversies remaining about the reasons for spontaneous polarization in hexaferrite solid solutions.

MATERIALS RESEARCH BULLETIN (2021)

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Article Nanoscience & Nanotechnology

Graphene oxide/graphene hybrid film with ultrahigh ammonia sensing performance

Nguyen The Hue et al.

Summary: A novel hybrid film for ammonia detection based on a GO/graphene stack is proposed in this paper, showing excellent sensing characteristics through optimization of GO layer thickness. The GO layer serves as a molecular capture layer while graphene serves as a conductive layer, achieving significant improvement in the ammonia gas sensing performance.

NANOTECHNOLOGY (2021)

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Article Materials Science, Multidisciplinary

Adsorption characteristics of H2S, SO2, SO2F2, SOF2, and N2 on NiO-MoSe2 monolayer for gas-sensing applications

Xiaoyan Hu et al.

Summary: This study focuses on detecting partial discharge in gas insulated switchgear (GIS) using new gas-sensing materials, with NiO doping found to greatly enhance the surface activity of MoSe2 for gas adsorption. The research provides insights into the adsorption mechanism and characteristics of NiO-MoSe2 as a potential gas-sensing material, laying a theoretical foundation for the design of sensors to ensure the stability of GIS operation.

VACUUM (2021)

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Article Chemistry, Multidisciplinary

Electromagnetic Properties of Carbon Nanotube/BaFe12-xGaxO19/Epoxy Composites with Random and Oriented Filler Distributions

Olena S. Yakovenko et al.

Summary: The study showed that adding 1 wt.% of CNTs and 30 wt.% of BaFe12-xGaxO19 to epoxy resin can significantly increase the microwave shielding efficiency and expand the frequency range where electromagnetic radiation is attenuated.

NANOMATERIALS (2021)

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Article Nanoscience & Nanotechnology

Adsorption properties of InP3 monolayer toward SF6 decomposed gases: A DFT study

Yiming Liao et al.

Summary: This paper proposed and studied the gas sensing properties of a new planar 2D material InP3 towards four types of SF6 decomposed gases using DFT methods. The simulation results showed that InP3 monolayer is a promising sensing material for detecting characteristic SF6 gases. Investigating the desorption time of all InP3 adsorption systems at different working temperatures evaluated its potential application in detecting main SF6 decomposed gases.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2021)

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Article Materials Science, Multidisciplinary

Adsorption and gas-sensing properties of C2H4 , CH4, H2, H2O on metal oxides (CuO, NiO) modified SnS2 monolayer: A DFT study

Ying Chen et al.

Summary: In the study of the gas-sensing properties of metal oxides (CuO, NiO) doped SnS2 monolayer to typical oil dissolved gases, NiO-SnS2 showed better adsorption capacity for C2H4, making it a potential candidate sensor for C2H4.

RESULTS IN PHYSICS (2021)

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Article Materials Science, Multidisciplinary

Morphology-dependent room temperature NO2 detection of CuO nanostructure/rGO composites

Jyoti et al.

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2020)

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Article Chemistry, Physical

Crystal and magnetic structures, magnetic and ferroelectric properties of strontium ferrite partially substituted with in ions

Vitalii Turchenko et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2020)

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Article Chemistry, Multidisciplinary

Strong correlation between Dy3+ concentration, structure, magnetic and microwave properties of the [Ni0.5Co0.5](DyxFe2-x)O4 nanosized ferrites

M. A. Almessiere et al.

JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY (2020)

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Article Chemistry, Physical

Adsorption and gas -sensing properties of Pt 2?GaNNTs for SF 6 decomposition products

Wenhai Cao et al.

APPLIED SURFACE SCIENCE (2020)

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Article Chemistry, Multidisciplinary

Correlation Between Composition and Electrodynamics Properties in Nanocomposites Based on Hard/Soft Ferrimagnetics with Strong Exchange Coupling

Munirah Abdullah Almessiere et al.

NANOMATERIALS (2019)

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Article Chemistry, Physical

Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation

T. Pakornchote et al.

CARBON (2019)

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Article Materials Science, Multidisciplinary

Effect of various defects on mechanical and electronic properties of zinc oxide graphene-like structure: A DFT study

M. Ghorbanzadeh Ahangari et al.

VACUUM (2019)

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Article Engineering, Electrical & Electronic

Detecting Decompositions of Sulfur Hexafluoride Using MoS2 Monolayer as Gas Sensor

Dachang Chen et al.

IEEE SENSORS JOURNAL (2019)

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Article Chemistry, Physical

The sensing mechanism of N-doped SWCNTs toward SF6 decomposition products: A first-principle study

Yingang Gui et al.

APPLIED SURFACE SCIENCE (2018)

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Article Chemistry, Multidisciplinary

A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer

Huangli Wei et al.

NANOMATERIALS (2018)

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Article Engineering, Electrical & Electronic

Characterization of CuO-reduced graphene oxide sandwiched nanostructure and its hydrogen sensing characteristics

Dongzhi Zhang et al.

JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS (2017)

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Review Chemistry, Multidisciplinary

Recent Advances in Ultrathin Two-Dimensional Nanomaterials

Chaoliang Tan et al.

CHEMICAL REVIEWS (2017)

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Article Chemistry, Physical

Analysis of adsorption properties of typical partial discharge gases on Ni-SWCNTs using density functional theory

Xiaoxing Zhang et al.

APPLIED SURFACE SCIENCE (2016)

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Article Chemistry, Physical

First-principles study of SF6 decomposed gas adsorbed on Au-decorated graphene

Xiaoxing Zhang et al.

APPLIED SURFACE SCIENCE (2016)

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Review Chemistry, Multidisciplinary

Surface chemical-modification for engineering the intrinsic physical properties of inorganic two-dimensional nanomaterials

Yuqiao Guo et al.

CHEMICAL SOCIETY REVIEWS (2015)

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Article Chemistry, Inorganic & Nuclear

Feasibility of novel (H3C)nX(SiH3)3-n compounds (X = B, Al, Ga, In): structure, stability, reactivity, and Raman characterization from ab initio calculations

Renato B. dos Santos et al.

DALTON TRANSACTIONS (2015)

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Article Materials Science, Multidisciplinary

Crystal structure and magnetic properties of the BaFe12-xAlxO19 (x=0.1-1.2) solid solutions

A. V. Trukhanov et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2015)

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Article Physics, Applied

Dopant species with Al-Si and N-Si bonding in the MOCVD of AlN implementing trimethylaluminum, ammonia and silane

R. B. dos Santos et al.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2015)

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Article Chemistry, Analytical

Recent advances in graphene based gas sensors

Seba S. Varghese et al.

SENSORS AND ACTUATORS B-CHEMICAL (2015)

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Article Chemistry, Physical

Cu- and CuO-decorated graphene as a nanosensor for H2S detection at room temperature

E. Mohammadi-Manesh et al.

SURFACE SCIENCE (2015)

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Article Chemistry, Physical

DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene

Hong-ping Zhang et al.

APPLIED SURFACE SCIENCE (2014)

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Article Chemistry, Physical

Transition metal atom embedded graphene for capturing CO: A first-principles study

Lei Wang et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2014)

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Article Chemistry, Physical

Density functional theory calculations on the adsorption of formaldehyde and other harmful gases on pure, Ti-doped, or N-doped graphene sheets

Hong-ping Zhang et al.

APPLIED SURFACE SCIENCE (2013)

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Article Nanoscience & Nanotechnology

Structural and electronic properties of graphene-ZnO interfaces: dispersion-corrected density functional theory investigations

Pengtao Xu et al.

NANOTECHNOLOGY (2013)

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Review Multidisciplinary Sciences

A roadmap for graphene

K. S. Novoselov et al.

NATURE (2012)

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Article Nanoscience & Nanotechnology

Adsorption of gas molecules on transition metal embedded graphene: a search for high-performance graphene-based catalysts and gas sensors

Miao Zhou et al.

NANOTECHNOLOGY (2011)

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Article Chemistry, Multidisciplinary

MoS2 and WS2 Analogues of Graphene

H. S. S. Ramakrishna Matte et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)

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Article Chemistry, Multidisciplinary

Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases

Vincenzo Barone et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

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Article Crystallography

Synthesis and Structure of Nanocrystalline La0.50Ba0.50MnO3

S. V. Trukhanov et al.

CRYSTALLOGRAPHY REPORTS (2008)

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Article Multidisciplinary Sciences

Measurement of the elastic properties and intrinsic strength of monolayer graphene

Changgu Lee et al.

SCIENCE (2008)

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Article Chemistry, Organic

Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals

Matthew D. Wodrich et al.

ORGANIC LETTERS (2006)

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Article Physics, Condensed Matter

Magnetic properties of the nonstoichiometric Sr-doped manganites

SV Trukhanov et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2005)

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Article Physics, Applied

Effect of impurity incorporation on crystallization in AlN sublimation epitaxy

A Kakanakova-Georgieva et al.

JOURNAL OF APPLIED PHYSICS (2004)

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A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene

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