scholarly journals DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide Adsorption

2021 ◽  
Author(s):  
Mikail ASLAN

Carbon nanodots, one of the last members of the nanocarbon family, show superior properties, such as low-cost production, good conductivity, and optical properties, nontoxic behavior, high biocompatibility, and eco-friendly nature. Understanding the effect of metal doping on the modification of the electronic structure of carbon nanodots is critical for enlarging its potential applications. In the present study, in terms of structural, energetic, and electronic analyses, X-doped carbon nanodot structures (X = B, N, Si, Al, Co, Au, Pd, and Pt) and their SO2 adsorption abilities were examined comprehensively by employing DFT. Results depict that embedding the heavy impurity metals (Pd, Pt) to the nanodot structures does not improve the SO2 sensing ability of carbon nanodot materials relatively. However, the doping of the low concentrated metals to the carbon nanodots may be one of the best ways for enhancing the SO2 trapping ability of the carbon nanodot materials since the calculated results having high adsorption energy values indicate SO2 gas molecule is easily adsorbed on the surface of doped carbon nanodots. This means higher adsorption capability compared to pure ones. Thus, it is suggested that the doped carbon nanodots consisting of B, Si, and N impurity atoms may be good candidates for effective SO2 sensing (adsorptions).

2021 ◽  
Author(s):  
Ngo Khoa Quang ◽  
Nguyen Ngoc Hieu ◽  
Vo Van Quoc Bao ◽  
Vo Thi Phuoc ◽  
Le Xuan Diem Ngoc ◽  
...  

We presented a low-cost and simple method to synthesize carbon nanodots (CDs) from waste wine cork using hydrothermal synthesis.  The structural and optical properties of the CDs are characterized by TEM, FTIR, Raman, UV-Vis absorption, and photoluminescence (PL) spectra. The analysis results indicated the average diameter of CDs ⁓ 6.2 ± 2.7 nm. Optical measurements showed the phenomenon of excitation-dependent PL and the formation of functional groups on the surface of the particles. CDs with a quantum yield of 1.54% was calculated using quinine sulfate as reference. Furthermore, a probe of wine cork-derived CDs in bioimaging has been successfully applied in living mesenchymal stem cells (MSCs). After treatment with CDs, MSCs exhibited fluorescence including green, yellow, and red colors under the excitation wavelengths in the range 330–385 nm, 450–480 nm, and 510–550 nm, respectively. The achievement demonstrated potential applications of fluorescent CDs in the field of the fluorescent image.


MRS Advances ◽  
2019 ◽  
Vol 4 (3-4) ◽  
pp. 249-254
Author(s):  
Ngo Khoa Quang ◽  
Che Thi Cam Ha

ABSTRACTWe presented a green and simple method to synthesize carbon nanodots (C-dots) from millets using hydrothermal synthesis route for the first time. The obtained C-dots have average diameter ranging from 6 to 10 nm. Optical measurements showed the insight into the formation of functional groups on the particle surfaces, resulting in their good water solubility and bioconjugation. After treatment with C-dots, small subpopulation of the human cervical tumor cells became bright and exhibited multicolor fluorescence under different excitation wavelength. The achievement demonstrated potential applications of fluorescent C-dots in the field of biomedical application.


2016 ◽  
Vol 6 (1) ◽  
Author(s):  
R. W. Rambach ◽  
J. Taiber ◽  
C. M. L. Scheck ◽  
C. Meyer ◽  
J. Reboud ◽  
...  

Abstract We demonstrate that the propagation path of a surface acoustic wave (SAW), excited with an interdigitated transducer (IDT), can be visualized using a thin liquid film dispensed onto a lithium niobate (LiNbO3) substrate. The practical advantages of this visualization method are its rapid and simple implementation, with many potential applications including in characterising acoustic pumping within microfluidic channels. It also enables low-cost characterisation of IDT designs thereby allowing the determination of anisotropy and orientation of the piezoelectric substrate without the requirement for sophisticated and expensive equipment. Here, we show that the optical visibility of the sound path critically depends on the physical properties of the liquid film and identify heptane and methanol as most contrast rich solvents for visualization of SAW. We also provide a detailed theoretical description of this effect.


2021 ◽  
Vol 7 (7) ◽  
pp. 541
Author(s):  
Lúcia P. S. Pimenta ◽  
Dhionne C. Gomes ◽  
Patrícia G. Cardoso ◽  
Jacqueline A. Takahashi

Filamentous fungi are known to biosynthesize an extraordinary range of azaphilones pigments with structural diversity and advantages over vegetal-derived colored natural products such agile and simple cultivation in the lab, acceptance of low-cost substrates, speed yield improvement, and ease of downstream processing. Modern genetic engineering allows industrial production, providing pigments with higher thermostability, water-solubility, and promising bioactivities combined with ecological functions. This review, covering the literature from 2020 onwards, focuses on the state-of-the-art of azaphilone dyes, the global market scenario, new compounds isolated in the period with respective biological activities, and biosynthetic pathways. Furthermore, we discussed the innovations of azaphilone cultivation and extraction techniques, as well as in yield improvement and scale-up. Potential applications in the food, cosmetic, pharmaceutical, and textile industries were also explored.


Materials ◽  
2020 ◽  
Vol 13 (18) ◽  
pp. 4141
Author(s):  
Tingting Wang ◽  
Wangbingfei Chen ◽  
Tingting Dong ◽  
Zihao Lv ◽  
Siming Zheng ◽  
...  

Towards the goal of developing scalable, economical and effective antimicrobial textiles to reduce infection transmission, here we prepared color-variable photodynamic materials comprised of photosensitizer (PS)-loaded wool/acrylic (W/A) blends. Wool fibers in the W/A blended fabrics were loaded with the photosensitizer rose bengal (RB), and the acrylic fibers were dyed with a variety of traditional cationic dyes (cationic yellow, cationic blue and cationic red) to broaden their color range. Investigations on the colorimetric and photodynamic properties of a series of these materials were implemented through CIELab evaluation, as well as photooxidation and antibacterial studies. Generally, the photodynamic efficacy of these dual-dyed fabrics was impacted by both the choice, and how much of the traditional cationic dye was employed in the dyeing of the W/A fabrics. When compared with the PS-only singly-dyed material, RB-W/A, that showed a 99.97% (3.5 log units; p = 0.02) reduction of Staphylococcus aureus under visible light illumination (λ ≥ 420 nm, 60 min), the addition of cationic dyes led to a slight decrease in the photoinactivation ability of the dual-dyed fabrics, but was still able to achieve a 99.3% inactivation of S. aureus. Overall, our findings demonstrate the feasibility and potential applications of low cost and color variable RB-loaded W/A blended fabrics as effective self-disinfecting textiles against pathogen transmission.


e-Polymers ◽  
2006 ◽  
Vol 6 (1) ◽  
Author(s):  
Liang Chen ◽  
Peng He ◽  
Zhifeng Jia ◽  
Xinyuan Zhu ◽  
Deyue Yan

AbstractAn economical strategy to prepare hyperbranched poly(sulfone-amine) modified β-cyclodextrins (HPSA-m-CDs) from natural β-cyclodextrin (β-CD) and other commercially available materials has been reported. The final product has many good properties of hyperbranched poly(sulfone-amine)s (good solubility, low viscosity etc.), while its inclusion ability can also be well kept. It is a feasible approach to prepare functionalized modified cyclodextrin at very low cost, and may have potential applications in the fields of catalysis, drug delivery, food additives, etc.


Sensor Review ◽  
2017 ◽  
Vol 37 (3) ◽  
pp. 338-345 ◽  
Author(s):  
Yawei Xu ◽  
Lihong Dong ◽  
Haidou Wang ◽  
Jiannong Jing ◽  
Yongxiang Lu

Purpose Radio frequency identification tags for passive sensing have attracted wide attention in the area of Internet of Things (IoT). Among them, some tags can sense the property change of objects without an integrated sensor, which is a new trend of passive sensing based on tag. The purpose of this paper is to review recent research on passive self-sensing tags (PSSTs). Design/methodology/approach The PSSTs reported in the past decade are classified in terms of sensing mode, composition and the ways of power supply. This paper presents operation principles of PSSTs and analyzes the characteristics of them. Moreover, the paper focuses on summarizing the latest sensing parameters of PSSTs and their matching equipment. Finally, some potential applications and challenges faced by this emerging technique are discussed. Findings PSST is suitable for long-term and large-scale monitoring compared to conventional sensors because it gets rid of the limitation of battery and has relatively low cost. Also, the static information of objects stored in different PSSTs can be identified by a single reader without touch. Originality/value This paper provides a detailed and timely review of the rapidly growing research in PSST.


2010 ◽  
Vol 63 ◽  
pp. 282-286 ◽  
Author(s):  
Leszek Chlubny ◽  
Jerzy Lis ◽  
Mirosław M. Bućko

Some of ternary materials in the Ti-Al-C system are called MAX-phases and are characterised by heterodesmic layer structure. Their specific structure consisting of covalent and metallic chemical bonds influence its semi-ductile features locating them on the boundary between metals and ceramics, which may lead to many potential applications, for example as a part of a ceramic armour. Ti2AlC is one of this nanolaminate materials. Self-propagating High-temperature Synthesis (SHS) was applied to obtain sinterable powders of Ti2AlC Utilization of heat produced in exothermal reaction in adiabatic conditions to sustain process until all substrates are transformed into product is one of the advantages of the method that result in low energy consumption and low cost combined with high efficiency. Different substrates were used to produce fine powders of ternary material. Phase compositions of obtained powder were examined by XRD method. Than selected powders were used for sintering in various temperature both in a presureless sintering and hot-pressing in argon atmosphere. Properties and phase composition of obtained products were examined.


2008 ◽  
Vol 59 ◽  
pp. 101-107 ◽  
Author(s):  
Rodinei Medeiros Gomes ◽  
Ana Cris R. Veloso ◽  
V.T.L. Buono ◽  
Severino Jackson Guedes de Lima ◽  
Tadeu Antonio de Azevedo Melo

Polycrystalline copper-based shape memory alloys have been of particular interest in relation to Ni-Ti because of their low cost and good shape memory effect. Nevertheless the absence of a pronounced pseudoelasticity effect restricts the number of potential applications. In this work, the influence of Nb and V on the microstructure and the mechanical properties was investigated. Samples of Cu-13.8 Al-Ni containing V and Nb alloy were prepared by induction and solution treated at 850°C and then further quenched into cold water. The addition of Nb and V promotes the formation of precipitates which act as grain refiner and subsequently improve the mechanical properties. The tensile tests were performed at temperatures slightly inferior to Mf and superior to Af, to investigate the shape recovery and pseudoelasticity, respectively. Based on the analyses of the Cu-13,8Al-2Ni-1Nb (wt%) alloy was detected rupture strains greater than 14%, besides observation of the superelasticity of these alloys and quantification of this property by means of cycling, from 0 to strains between 1 and 7%. The studies performed on alloy Cu-13.8Al- 3,5Ni-1V (wt%) made it possible to determine rupture strains in the order of 3% and its superelastic behavior through cycling for deformations between 1 and 3%.


2021 ◽  
Author(s):  
Meng Wang ◽  
Zepeng Lv ◽  
Xuewei Lv ◽  
Qian Li ◽  
Jie Dang

Abstract Density functional theory (DFT) calculation indicators (ΔG, densities of state, D-band and bader charge) are commonly used to predict and analyze the hydrogen evolution reaction (HER) activity of catalysts, and most studies discuss only one or few of these indicators’ impact on catalysis, but still no report has comprehensively evaluated the influence of all these indicators on catalytic performance. Herein, foreseen by comprehensive consideration first, we report transition metal doped Ni3N nanosheets combined on Ni foam for utra-efficient alkaline hydrogen evolution. For dual transition metals doped Ni3N, Co,V-Ni3N exhibits remarkable HER performance with a significantly low overpotential of only 10 mV in alkaline electrolyte and 41 mV in alkaline seawater electrolyte at 10 mA cm− 2; while for single transition metal doped Ni3N, V-Ni3N exhibits the best performance with an overpotential of 15 mV and a Tafel slope of 37 mV dec− 1. Our work highlights the importance of comprehensive evaluation of DFT calculation indexes, and opens up a new method for the rational design of efficient and low-cost catalysts.


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