Hydroxyl edge-functionalized graphene quantum dots for gas-sensing applications

Arunragsa, Sarun; Seekaew, Yotsarayuth; Pon-On, Weeraphat; Wongchoosuk, Chatchawal

doi:10.1016/j.diamond.2020.107790

Cited by 63 publications

(42 citation statements)

References 56 publications

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“…The SCC-DFTB provided the molecular structures, energies and electronic properties in excellent agreement with DFT methods but was ∼100-1000 times faster. The SCC-DFTB can also include reliable description of dispersions and weak interactions (Van der Waals and H-bonding) that are important roles for investigation of gas adsorption on a sensing material which is consistent with experimental observations [40,45,47,48]. Moreover, the SCC-DFTB was proved to be effective in the simulation studies of boron nitride nanostructures systems [49][50][51].…”

Section: Introductionsupporting

confidence: 72%

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Timsorn

Wongchoosuk

2020

Mater. Res. Express

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The adsorptions of toxic gases including NO 2 , HCN, HCHO and CO molecules on the pristine and amine functionalized (5,0) single-wall boron nitride nanotubes (BNNTs) are investigated based on self-consistent charge density functional tight-binding (SCC-DFTB) method. The calculated results indicate that the pristine (5,0) BNNT exhibits weak adsorption for the gas molecules. Based on the calculated adsorption energy, interaction distances and charge transfer, amine functionalization at a boron atom of the pristine (5,0) BNNT enhances the sensitivity of the pristine (5,0) BNNT toward the gas molecules. The electronic densities of state results reveal that new local states in the vicinity of Fermi level for adsorption between amine functionalized BNNT and the gas molecules significantly appear. This confirms the improved sensitivity of the pristine (5,0) BNNT functionalized with amine for adsorption of the toxic gases. This study is expected to provide a useful guidance on gas sensing application of pristine and amine functionalized BNNTs for detection of the toxic gases at room temperature. [3,31]. Also, previous theoretical studies showed that the interaction between gas molecules and BNNTs doped with metals at boron atoms was stronger than N atom of the nanotubes [3,32].Covalent/noncovalent functionalization on BNNT surfaces can improve the electronic properties of BNNTs for gas sensor applications [22,[33][34][35]. The previous studies reported that the band structures of BNNTs may be changed by chemical functionalization [36,37]. To the best of our knowledge, the reports about BNNTs functionalized with amine groups (NH 2 ) for adsorption of toxic gases are less available. Based on these motivations, we thus present the study of sensor performances of pristine (5,0) single-walled BNNT (pristine (5,0) BNNT) and amine functionalized (5,0) single-walled BNNT (NH 2 -(5,0) BNNT) for adsorption of important dangerous NO 2 , HCN, HCHO and CO gases using self-consistent charge density functional tight-binding (SCC-DFTB) method including van der Waals dispersion corrections. These gas molecules are chosen because they are the most common air pollutants that usually cause harm to human health and ecosystem. The air pollutions are generated from car engines, factories, power plants, human activity and natural processes [38,39], i.e., typical internal car combustion engine produces high concentrations of CO when fuels burn incompletely. Internal combustion engines and the use of gas stoves for cooking also produce NO 2 . The HCN is released from combustion of organic matter, building fires, cigarettes or car exhaust fumes while HCHO is found from furniture, cosmetics, cleaning products, glues, paints as well as contaminants in seafood [40]. Therefore, new sensing materials for detection of these air pollutions are still important. The results of this study are attributed to provide useful information and guidance for gas sensor designs in future experiments. Calculation methodThe SCC-DFTB method is based on a second-order ex...

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Section: Introductionsupporting

confidence: 72%

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Timsorn

Wongchoosuk

2020

Mater. Res. Express

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“…optical properties, large surface/volume ratio, tunable electronic properties by sizes, high active sites, low toxicity and photoluminescence [2] leading to diverse applications in bioimaging [3], energy storage [4], fuel cells [5], optical devices [6], drug delivery [7] and sensors [8]. The GQDs can be generally synthesized by two main approaches, namely bottom-up and top-down methods.…”

Section: Introductionmentioning

confidence: 99%

High-performance resistive humidity sensor based on Ag nanoparticles decorated with graphene quantum dots

et al. 2021

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In this work, we present a low-cost, fast and simple fabrication of resistive-type humidity sensors based on the graphene quantum dots (GQDs) and silver nanoparticles (AgNPs) nanocomposites. The GQDs and AgNPs were synthesized by hydrothermal method and green reducing agent route, respectively. UV–Vis spectrophotometer, X-ray photoelectron spectroscopy and field-emission transmission electron microscopy were used to characterize quality, chemical bonding states and morphology of the nanocomposite materials and confirm the successful formation of core/shell-like AgNPs/GQDs structure. According to sensing humidity results, the ratio of GQDs/AgNPs 1 : 1 nanocomposite exhibits the best humidity response of 98.14% with exponential relation in the humidity range of 25–95% relative humidity at room temperature as well as faster response/recovery times than commercial one at the same condition. The sensing mechanism of the high-performance GQDs/AgNPs humidity sensor is proposed via Schottky junction formation and intrinsic synergistic effects of GQDs and AgNPs.

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“…Recently, drop-casting hydroxyl-functionalized graphene quantum dots (OH-GQDs) on a conductive nickel electrode has created an alternative room-temperature gas sensor. The OH-GQDs was built based on a bottom-up method using pyrene hydrothermal treatment; this study found that edge fictionalization and modification of GQDs is a promising approach for achieving high-efficiency gas sensors with high specificity for a specific target gas [154]. In another approach, for carbon dioxide gas detection, a room temperature graphene quantum dots (GQDs) based optical gas sensor.…”

Section: Gas Sensor Typementioning

confidence: 99%

Outstanding Graphene Quantum Dots from Carbon Source for Biomedical and Corrosion Inhibition Applications: A Review

et al. 2021

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Graphene quantum dots (GQD) is an efficient nanomaterial composed of one or more layers of graphene with unique properties that combine both graphene and carbon dots (CDs). It can be synthesized using carbon-rich materials as precursors, such as graphite, macromolecules polysaccharides, and fullerene. This contribution emphasizes the utilization of GQD-based materials in the fields of sensing, bioimaging, energy storage, and corrosion inhibitors. Inspired by these numerous applications, various synthetic approaches have been developed to design and fabricate GQD, particularly bottom-up and top-down processes. In this context, the prime goal of this review is to emphasize possible eco-friendly and sustainable methodologies that have been successfully employed in the fabrication of GQDs. Furthermore, the fundamental and experimental aspects associated with GQDs such as possible mechanisms, the impact of size, surface alteration, and doping with other elements, together with their technological and industrial applications have been envisaged. Till now, understanding simple photo luminance (PL) operations in GQDs is very critical as well as there are various methods derived from the optical properties of manufactured GQDs can differ. Lack of determining exact size and morphology is highly required without loss of their optical features. Finally, GQDs are promising candidates in the after-mentioned application fields.

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Hydroxyl edge-functionalized graphene quantum dots for gas-sensing applications

Cited by 63 publications

References 56 publications

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

High-performance resistive humidity sensor based on Ag nanoparticles decorated with graphene quantum dots

Outstanding Graphene Quantum Dots from Carbon Source for Biomedical and Corrosion Inhibition Applications: A Review

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Hydroxyl edge-functionalized graphene quantum dots for gas-sensing applications

Cited by 63 publications

References 56 publications

Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

High-performance resistive humidity sensor based on Ag nanoparticles decorated with graphene quantum dots

Outstanding Graphene Quantum Dots from Carbon Source for Biomedical and Corrosion Inhibition Applications: A Review

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Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method