Assessing the gas sensing capability of undoped and doped aluminum nitride nanotubes.

CONTEXT: CO2 and CO gas sensors are very important to recognize the insulation situation of electrical tools. ToCO explore the application of noble metal doped of aluminum nitride nanotubes for gas sensors, DFT computations according to the first principal theory were applied to study sensitivity, adsorption attributes, and electronic manner. In this investigation, platinum-doped aluminum nitride nanotubes were offered for the first time to analyze the adsorption towards CO2 and CO gases. Firm construction of platinum-doped aluminum nitride nanotubes (Pt-AlNNT) was investigated in four feasible places, and the binding energy of firm construction is 1.314 eV. Respectively, the adsorption energy between the CO2 and Pt-AlNNT systems was - 2.107 eV, while for instance of CO, the adsorption energy was - 3.258 eV. The mentioned analysis and computations are considerable for studying Pt-AlNNT as a new CO2 and CO gas sensor for electrical tools insulation. The current study revealed that the Pt-AlNNT possesses high selectivity and sensitivity towards CO2 and CO. METHODS: In this research, Pt-doped AlNNT (Pt-AlNNT) has been studied as sensing materials of CO and CO2 for the first time. The adsorption process of Pt-AlNNT has been computed and analyzed through the DFT approach. DFT computations by using B3LYP functional and 6-31 + G* basis sets have been applied in the GAMESS code for sensing attributes, which contribute to potential applications.

Green synthesis of nanomaterials by using plant extracts as reducing and capping agents.

An alternative method to conventional synthesis is examined in this review by the use of plant extracts as reducing and capping agents. The use of plant extracts represents an economically viable and environmentally friendly alternative to conventional synthesis. In contrast to previous reviews, this review focuses on the synthesis of nano-compounds utilizing plant extracts, which lack comprehensive reports. In order to synthesize diverse nanostructures, researchers have discovered a sustainable and cost-effective method of harnessing functional groups in plant extracts. Each plant extract is discussed in detail, along with its potential applications, demonstrating the remarkable morphological diversity achieved by using these green synthesis approaches. A reduction and capping agent made from plant extracts is aligned with the principles of green chemistry and offers economic advantages as well as paving the way for industrial applications. In this review, it is discussed the significance of using plant extracts to synthesize nano-compounds, emphasizing their potential to shape the future of nanomaterials in a sustainable and ecologically friendly manner.

CO2 reduction reaction on Sc-doped nanocages as catalysts.

CONTEXT: The catalytic ability of Sc-doped C46 and Sc-doped Al23P23 as catalysts of CO2-RR to create the CH4 and CH3OH is investigated. The mechanisms of CO2-RR are examined by theoretical methods and ΔGreaction of reaction steps of CO2-RR mechanisms are calculated. The overpotential of CH4 and CH3OH production on Sc-doped C46 and Sc-doped Al23P23 is calculated. The Sc atoms of Sc-doped C46 and Sc-doped Al23P23 can adsorb the CO2 molecule as the first step of CO2-RR. The CH4 is produced from hydrogenation of *CH3O and the *CO → *CHO reaction step is the rate limiting step for CH4 production. The CH3OH can be formed on Sc-doped C46 and Sc-doped Al23P23 by *CO → *CHO → *CH2O → *CH3O → CH3OH mechanism and HCOOH → *CHO → *CH2O → *CH3O → CH3OH mechanism. The Sc-C46 and Sc-Al23P23 can catalyze the CO2-RR to produce the CH4 and CH3OH by acceptable mechanisms. METHODS: Here, the structures are optimized by PW91PW91/6-311+G (2d, 2p) and M06-2X/cc-pVQZ methods in GAMESS software. The frequencies of nanocages and their complexes with species of CO2-RR are investigated by mentioned methods. The transition state of each reaction step of CO2-RR is searched by Berny method to find the CO2-RR intermediates. The ∆Eadsorption of intermediates of CO2-RR on surfaces of nanocages is calculated and the ∆Greaction of reaction steps of CO2-RR is calculated.

Microwave-assisted synthesis and development of novel penicillinoate@copper metal-organic frameworks as a potent antibacterial agent.

Recently, nanoscience, especially metal-organic frameworks (MOFs), has been used to increase the effectiveness and properties of drugs. In this study, by using microwave irradiation; penicillin, which is a known antibiotic; and copper metal-organic frameworks (Cu-MOFs), a new penicillinoate@copper metal-organic framework (penicillinoate@Cu-MOF) was synthesized. The structure and characterization of the newly synthesized compound were determined using FT-IR spectrums, EDAX analysis, elemental analysis, XRD patterns, SEM images, nitrogen adsorption/desorption curves, and TGA curve. Then, its antimicrobial effects were evaluated on numerous Gram-positive and Gram-negative bacterial strains and were compared with those of penicillin and gentamicin. In continuation of the biological activities, antioxidant tests were performed on the compounds using the DPPH method. For biological activities, the synthesized penicillinoate@Cu-MOF is much more effective than penicillin and Cu-MOF. The loading of penicillin on the nanostructure and the presence of copper in the final composition can be attributed to the high antibiotic properties of the synthesized composition.