4.3 Article

Ab-initio characterization of iron-embedded nitrogen-doped graphene as a toxic gas sensor

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Spin-Orbit Coupling and Spin-Polarized Electronic Structures of Janus Vanadium-Dichalcogenide Monolayers: First-Principles Calculations

Ming-Hao Lv et al.

Summary: Phonon and spintronic structures of monolayered Janus vanadium-dichalcogenide compounds were calculated using first-principles schemes. The results showed that these compounds have dynamic structural stability and spin polarization, making them suitable for spintronics.

NANOMATERIALS (2022)

Article Environmental Sciences

Photocatalytic degradation of methylene blue using polyaniline-based silver-doped zinc sulfide (PANI-Ag/ZnS) composites

Sidra Mazhar et al.

Summary: This study investigated the photocatalytic degradation potential of PANI-Ag/ZnS composite for effective degradation of methylene blue, and successfully optimized reaction conditions for maximum degradation efficiency. By combining experimental data and density functional theory calculations, the study provided insights into the structure and mechanism of the composite material.

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2022)

Review Environmental Sciences

Evaluation of Radio Refractivity in the Troposphere Over the Big Cities of Pakistan

Syed Zafar Ilyas et al.

Summary: This study analyzed the effects of temperature, pressure, and humidity on radio refraction using meteorological data from five major cities in Pakistan. The results showed that radio refraction is higher during the rainy season and increases with decreasing temperature. Humidity was found to have a greater impact on radio refraction than temperature and pressure.

JOURNAL OF GEOVISUALIZATION AND SPATIAL ANALYSIS (2022)

Article Chemistry, Physical

A new 2D Si3X(X=S, 0) direct band gap semiconductor with anisotropic carrier mobility

Abdul Jalil et al.

Summary: 2D Si3X (X = S or O) monolayers possess direct bandgaps and high carrier mobility, exhibiting strong optical absorption, making them promising materials for future optoelectronic and nano-electronic applications.

SURFACE SCIENCE (2021)

Article Chemistry, Physical

Graphene-like BC6N nanosheets are potential candidates for detection of volatile organic compounds (VOCs) in human breath: A DFT study

S. M. Aghaei et al.

Summary: This study investigates the potential application of graphene-like borocarbonitride (BC6N) for high-performance volatile organic compound (VOC) sensors, using first-principles density functional theory calculations and nonequilibrium Green's function formalism. The results show that BC6N with a single carbon vacancy can significantly increase the adsorption energies of gas molecules, exhibiting high sensitivity and selectivity towards ethanol. Defective BC6N is proposed as a promising candidate for chemiresistive sensors in room temperature breath analysis of VOCs.

APPLIED SURFACE SCIENCE (2021)

Article Chemistry, Physical

Magnetization effect of Mn-embedded in C2N on hydrogen adsorption and gas-sensing properties: Ab-initio analysis

Muhammad Mushtaq et al.

Summary: The effect of magnetic moment on hydrogen adsorption and gas-sensing properties in Mn-embedded C2N was investigated using Density Functional Theory. The results showed significant changes in electronic structure due to chemisorption, leading to enhanced sensor responses. C2N:Mn was identified as a promising candidate for a high sensitivity and selectivity hydrogen magnetic gas sensor.

APPLIED SURFACE SCIENCE (2021)

Article Chemistry, Physical

Superior sensing performance of two-dimensional ruthenium carbide (2D-RuC) in detection of NO, NO2 and NH3 gas molecules

Siby Thomas et al.

Summary: This study reports the enhanced adsorption of nitrogen-containing gas molecules on two-dimensional ruthenium carbide (2D-RuC) for the first time, with analysis of electronic properties, charge transfer, work function, and sensitivity. The results show that 2D-RuC exhibits metallic character in the presence of adsorbed molecules, and has high sensitivity and selectivity as a sensor material. The desorption time of NH3 from 2D-RuC is much shorter compared to other molecules, indicating the potential for reusable NH3 sensor devices.

APPLIED SURFACE SCIENCE (2021)

Article Chemistry, Physical

C ions irradiation induced defects analysis and effects on optical properties of TiO2 Nanoparticles

Afsheen Farooq et al.

Summary: In this research, low atomic number carbon ions were used to treat titanium oxide nanoparticles and adjust their optical properties by increasing defects and reducing bandgap. The experimental results demonstrate that this method can effectively improve the optical properties of nanomaterials and expand their potential applications.

JOURNAL OF ALLOYS AND COMPOUNDS (2021)

Article Nanoscience & Nanotechnology

DFT study of gas adsorption and sensing based on noble metal (Ag, Au and Pt) functionalized boron selenide nanosheets

Yuanyuan Yu et al.

Summary: The study demonstrates that Au-adsorbed BSe monolayer exhibits excellent gas adsorption properties, serving as a promising adsorbent for NO, NH3, and NO2 gas molecules. The interactions between gas molecules and Au-BSe monolayer can lead to significant variations in the electronic properties of the systems.

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

Article Chemistry, Physical

Gas Sensing by Metal and Nonmetal Co-Doped Graphene on a Ni Substrate

Anu Baby et al.

Summary: Gas sensors based on graphene are of great interest due to its unique properties, which can be modified for specific applications through doping. This study investigates the gas sensing capabilities of trapped transition-metal atoms at the graphene double vacancy through simulations, discussing their performance in terms of stability, sensitivity, selectivity, and reusability for practical applications.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Review Materials Science, Ceramics

Review of recent progress on graphene-based composite gas sensors

Chenyang Wang et al.

Summary: Graphene is considered a promising gas sensing material due to its high specific surface area and good conductivity. Recent studies have shown that graphene-based gas sensors doped with metals, polymers, and metal oxides exhibit good sensitivity, selectivity, and repeatability. Possible improvement methods and common problems characteristic of graphene-based gas sensors are discussed in this review.

CERAMICS INTERNATIONAL (2021)

Article Biochemistry & Molecular Biology

Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study

Zohre Karami et al.

Summary: This study compared the adsorption of SO2 molecules on different structures through first-principle calculations, and found that Ni-decorated graphene showed superior chemisorption for SO2 molecules.

JOURNAL OF MOLECULAR MODELING (2021)

Article Chemistry, Physical

Ligand Exchange Reaction in [Co4O4]-Cobalt Cubane: A Versatile Strategy Towards the Preparation of Cobalt Cubane-based Functional Small Molecules and Polymeric Materials

Muhammad Waqas Ishaq et al.

Summary: In this study, the mechanistic and application study of ligand exchange reaction in Co4O4-cobalt cubane was reported, revealing that the reaction follows dissociative or interchange-dissociative pathway and can be quantified under mild conditions. The method was successfully applied to prepare functional materials, demonstrating its efficiency and versatility.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Engineering, Electrical & Electronic

Enhanced sensitivity of graphene nanoribbon gas sensor for detection of oxides of nitrogen using boron and phosphorus co-doped system: A first principles study

R. Deji et al.

Summary: This study investigates the adsorption of nitrogen oxide gases on armchair graphene nanoribbons, and finds that the Boron-Phosphorus co-doped system shows better adsorption capabilities compared to Boron-doped or pristine structures, making it a promising material for gas sensing applications.

SENSORS AND ACTUATORS A-PHYSICAL (2021)

Review Chemistry, Analytical

Recent Developments in Graphene-Based Toxic Gas Sensors: A Theoretical Overview

Heriberto Cruz-Martinez et al.

Summary: Graphene-based materials show promise as toxic gas sensors, with modifications such as decorated, defective, and doped graphene improving detection sensitivity to NOx, SOx, and CO gases. Theoretical studies using first-principle methods have advanced the design of efficient toxic gas sensors, aiding experimental groups in developing novel graphene-based sensors.

SENSORS (2021)

Article Materials Science, Multidisciplinary

Superposition of intra- and inter-layer excitons in twistronic MoSe2/WSe2 bilayers probed by resonant Raman scattering

Liam P. McDonnell et al.

Summary: Hybridization of electronic bands in two-dimensional materials assembled into twistronic heterostructures allows for tuning of optoelectronic properties and qualitative modification of excitons. Resonance Raman scattering provides direct evidence for exciton hybridization in twistronic structures, aiding in quantifying layer composition.

2D MATERIALS (2021)

Article Chemistry, Physical

Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets - A DFT insight

V. Nagarajan et al.

Summary: The study focused on the adsorption behavior of TB biomarkers on As-NS and their impact on the electronic properties, demonstrating that As-NS is a suitable biosensor for TB biomarker volatiles.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

Article Chemistry, Physical

Ab-initio characterization of B4C3 monolayer as a toxic gases sensing material

Sarfraz Ahmed et al.

Summary: First-principles calculations were used to investigate the gas sensing behavior of various gas molecules on the B4C3 monolayer. The results showed that B4C3 exhibited superior gas sensing performance compared to other 2D materials. The adsorption behavior, charge transfer, and bandgap variation of gas molecules on the B4C3 surface played key roles in its gas sensing applications.

APPLIED SURFACE SCIENCE (2021)

Article Chemistry, Physical

DFT exploration of sensor performances of two-dimensional WO3 to ten small gases in terms of work function and band gap changes and I-V responses

Jia-Hui Li et al.

Summary: The study showed that 2D WO3 nano-layers exhibit high sensitivity and selectivity towards NH3, NO, HCHO, O(2), and H2S in gas sensing applications, with the ability to switch electronic device characteristics. The reusability of 2D WO3 nano-layers as gas sensors was also evaluated, indicating promising potential for sensing applications.

APPLIED SURFACE SCIENCE (2021)

Article Chemistry, Physical

Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles

Bohayra Mortazavi et al.

Summary: The MA(2)Z(4) nanosheets exhibit superior stability, mechanical properties, electronic properties, and thermal conductivity. In particular, WSi2N4, CrSi2N4, and MoSi2N4 demonstrate the highest piezoelectric coefficients among all known 2D materials, highlighting their potential for applications in nanoelectronics, optoelectronics, energy storage/conversion, and thermal management systems.

NANO ENERGY (2021)

Review Engineering, Environmental

Development of structure and tuning ability of the luminescence of lead-free halide perovskite nanocrystals (NCs)

Sayed Ali Khan et al.

Summary: Halide perovskites have emerged as a subject of serious scientific research due to their unprecedented semiconductor properties, but their toxic nature and poor stability against moisture restrict their mass production and commercialization. Recent investigations focus on solving these issues by developing lead-free perovskite nanocrystals with enhanced structural and photoluminescence tuning abilities. The goal is to discover new stable and non-toxic perovskite nanocrystals with efficient tuning abilities through strategies involving excitonic luminescence enhancement and energy transfer phenomena.

CHEMICAL ENGINEERING JOURNAL (2021)

Review Chemistry, Multidisciplinary

Boron- and phosphorous-doped graphene nanosheets and quantum dots as sensors and catalysts in environmental applications: a review

Manpreet Kaur et al.

Summary: Graphene-based nanomaterials are commonly used consumer products due to their exceptional properties, and doping with elements such as boron and phosphorus can enhance these properties by increasing surface area and defects in the material. This in turn helps in tuning the performance of the graphene-based materials.

ENVIRONMENTAL CHEMISTRY LETTERS (2021)

Article Materials Science, Multidisciplinary

Sensitive SO2 gas sensor utilizing Pt-doped graphene nanoribbon: First principles investigation

Ehab Salih et al.

Summary: This work aims to find a highly sensitive gas sensor for sulfur dioxide detection by investigating the effects of passivation and metal doping of armchair-edge graphene nanoribbon (AGNR) on adsorption capacity. The results show that platinum doping significantly enhances the adsorption parameters of passivated AGNR for the detection of SO2 gas.

MATERIALS CHEMISTRY AND PHYSICS (2021)

Article Multidisciplinary Sciences

Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases

Muhammad Mushtaq et al.

Summary: The DFT method was used to study the effect of single-atom catalyst (SAC) of Mn embedded in C2N nanoribbon (C2N-NR) on adsorption properties for various gases. Results showed that SAC-Mn altered chemisorption processes, especially towards oxidizing molecules, leading to enhanced binding energy and charge transfer. The reduction in magnetization was attributed to the introduction of more spin-up states by the strong binding to oxidizing molecules, which could be useful for high selectivity gas sensors.

SCIENTIFIC REPORTS (2021)

Article Multidisciplinary Sciences

Evaluation of adverse effects of particulate matter on human life

Ather Hassan et al.

Summary: This study used computer intelligence to evaluate the negative effects of PM2.5 and found that raising the concentration of PM2.5 to 15 μg/m³ could reduce the mortality rate by millions of people and save a total cost of 1 billion US dollars.

HELIYON (2021)

Article Physics, Condensed Matter

Distinguishing between chemical bonding and physical binding using electron localization function (ELF)

Konstantinos Koumpouras et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2020)

Article Chemistry, Physical

Dissolved gas analysis in transformer oil using Sb-doped graphene: A DFT study

Xianxian Gui et al.

APPLIED SURFACE SCIENCE (2020)

Article Chemistry, Physical

Adsorption of SO2 molecule on Ni-doped and Pd-doped graphene based on first-principle study

Xin Gao et al.

APPLIED SURFACE SCIENCE (2020)

Article Materials Science, Multidisciplinary

Adsorption of H2, N2, CO, H2S, NH3, SO2and CH4on Li-functionalized graphitic carbon nitride investigated by density functional theory

Marisol Ibarra-Rodriguez et al.

BULLETIN OF MATERIALS SCIENCE (2020)

Article Materials Science, Multidisciplinary

Effect of doping and vacancy defects on the adsorption of CO on graphene

Xiaotong Jia et al.

MATERIALS CHEMISTRY AND PHYSICS (2020)

Article Nanoscience & Nanotechnology

First-principles investigation of carbon dioxide adsorption on MN4 doped graphene

Yuan Cai et al.

AIP ADVANCES (2020)

Editorial Material Physics, Multidisciplinary

Boron and nitrogen co-doped graphene nanosheets for NO and NO2 gas sensing

Mehdi D. Esrafili

PHYSICS LETTERS A (2019)

Article Chemistry, Physical

A MnN4 moiety embedded graphene as a magnetic gas sensor for CO detection: A first principle study

Sarawoot Impeng et al.

APPLIED SURFACE SCIENCE (2019)

Article Chemistry, Physical

NiCoFe oxide amorphous nanohetrostructres for oxygen evolution reaction

Muhammad Aurang Zeb Gul Sial et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

Article Chemistry, Multidisciplinary

Facile synthesis of Gd and Sn co-doped BiFeO3 supported on nitrogen doped graphene for enhanced photocatalytic activity

Maryam Kiani et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2019)

Article Engineering, Electrical & Electronic

First-principles study of molecule adsorption on Ni-decorated monolayer MoS2

Maryam Barzegar et al.

JOURNAL OF COMPUTATIONAL ELECTRONICS (2019)

Article Chemistry, Multidisciplinary

Detection of HF and H2S with pristine and Ti-embedded twin graphene: A density functional theory study

Roya Majidi et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2019)

Article Engineering, Electrical & Electronic

Adsorption of Small Molecules on Niobium Doped Graphene: A Study Based on Density Functional Theory

Jitendra Kumar et al.

IEEE ELECTRON DEVICE LETTERS (2018)

Article Chemistry, Multidisciplinary

Refining Defect States in W18O49 by Mo Doping: A Strategy for Tuning N2 Activation towards Solar-Driven Nitrogen Fixation

Ning Zhang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Physics, Multidisciplinary

Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

Dongxiang Zhao et al.

PHYSICS LETTERS A (2018)

Article Multidisciplinary Sciences

Non-covalent control of spin-state in metal-organic complex by positioning on N-doped graphene

Bruno de la Torre et al.

NATURE COMMUNICATIONS (2018)

Article Chemistry, Analytical

Adsorption sensitivity of metal atom decorated bilayer graphene toward toxic gas molecules (CO, NO, SO2 and HCN)

Yanan Tang et al.

SENSORS AND ACTUATORS B-CHEMICAL (2017)

Article Chemistry, Physical

A DFT analysis of the adsorption of nitrogen oxides on Fe-doped graphene, and the electric field induced desorption

Diego Cortes-Arriagada et al.

APPLIED SURFACE SCIENCE (2017)

Article Chemistry, Physical

Adsorption of gas molecules on Ga-doped graphene and effect of applied electric field: A DFT study

Xiong-Yi Liang et al.

APPLIED SURFACE SCIENCE (2017)

Article Chemistry, Physical

Adsorption behavior of Co anchored on graphene sheets toward NO, SO2, NH3, CO and HCN molecules

Yanan Tang et al.

APPLIED SURFACE SCIENCE (2015)

Article Chemistry, Physical

A first-principles study on gas sensing properties of graphene and Pd-doped graphene

Ling Ma et al.

APPLIED SURFACE SCIENCE (2015)

Article Biochemical Research Methods

Band structure of graphene modulated by Ti or N dopants and applications in gas sensoring

Hong-ping Zhang et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2015)

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)

Article Chemistry, Physical

Modulating magnetic characteristics of Pt embedded graphene by gas adsorption (N2, O2, NO2, SO2)

Youngbin Lee et al.

APPLIED SURFACE SCIENCE (2014)

Review Chemistry, Multidisciplinary

Heteroatom-doped graphene materials: syntheses, properties and applications

Xuewan Wang et al.

CHEMICAL SOCIETY REVIEWS (2014)

Article Chemistry, Physical

A density functional theory study of oxygen reduction reaction on non-PGM Fe-N-x-C electrocatalysts

Shyam Kattel et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Review Chemistry, Multidisciplinary

Work Function Engineering of Graphene

Rajni Garg et al.

NANOMATERIALS (2014)

Review Chemistry, Multidisciplinary

New Horizons for Diagnostics and Therapeutic Applications of Graphene and Graphene Oxide

Lingyan Feng et al.

ADVANCED MATERIALS (2013)

Review Physics, Multidisciplinary

Introduction to graphene electronics - a new era of digital transistors and devices

K. C. Yung et al.

CONTEMPORARY PHYSICS (2013)

Article Physics, Condensed Matter

Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study

Li Shao et al.

EUROPEAN PHYSICAL JOURNAL B (2013)

Review Chemistry, Multidisciplinary

Dimension-tailored functional graphene structures for energy conversion and storage

Jing Zhang et al.

NANOSCALE (2013)

Article Chemistry, Physical

Graphene-based gas sensors

Wenjing Yuan et al.

JOURNAL OF MATERIALS CHEMISTRY A (2013)

Review Chemistry, Multidisciplinary

Engineering the Electronic Structure of Graphene

Da Zhan et al.

ADVANCED MATERIALS (2012)

Article Physics, Condensed Matter

An ab initio study on gas sensing properties of graphene and Si-doped graphene

Y. Zou et al.

EUROPEAN PHYSICAL JOURNAL B (2011)

Review Chemistry, Multidisciplinary

Graphene and Graphene Oxide: Synthesis, Properties, and Applications

Yanwu Zhu et al.

ADVANCED MATERIALS (2010)

Article Physics, Applied

Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study

Jiayu Dai et al.

APPLIED PHYSICS LETTERS (2009)

Review Chemistry, Analytical

Work function changes in gas sensitive materials: Fundamentals and applications

Alexandru Oprea et al.

SENSORS AND ACTUATORS B-CHEMICAL (2009)

Article Physics, Applied

Paramagnetic adsorbates on graphene: A charge transfer analysis

O. Leenaerts et al.

APPLIED PHYSICS LETTERS (2008)

Article Materials Science, Multidisciplinary

Adsorption of H2O, NH3, CO, NO2, and NO on graphene:: A first-principles study

O. Leenaerts et al.

PHYSICAL REVIEW B (2008)

Article Chemistry, Physical

Detection of individual gas molecules adsorbed on graphene

F. Schedin et al.

NATURE MATERIALS (2007)

Article Chemistry, Multidisciplinary

Graphene sensor achieves ultimate sensitivity

Simon Hadlington

CHEMISTRY WORLD (2007)