1. |
- Abbas, Ghulam, et al.
(author)
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Quasi Three-Dimensional Tetragonal SiC Polymorphs as Efficient Anodes for Sodium-Ion Batteries
- 2023
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In: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 6:17, s. 8976-8988
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Journal article (peer-reviewed)abstract
- In the present work, we investigate, for the first time, quasi 3D porous tetragonal silicon–carbon polymorphs t(SiC)12 and t(SiC)20 on the basis of first-principles density functional theory calculations. The structural design of these q3-t(SiC)12 and q3-t(SiC)20 polymorphs follows an intuitive rational approach based on armchair nanotubes of a tetragonal SiC monolayer where C–C and Si–Si bonds are arranged in a paired configuration for retaining a 1:1 ratio of the two elements. Our calculations uncover that q3-t(SiC)12 and q3-t(SiC)20 polymorphs are thermally, dynamically, and mechanically stable with this lattice framework. The results demonstrate that the smaller polymorph q3-t(SiC)12 shows a small band gap (∼0.59 eV), while the larger polymorph of q3-t(SiC)20 displays a Dirac nodal line semimetal. Moreover, the 1D channels are favorable for accommodating Na ions with excellent (>300 mAh g–1) reversible theoretical capacities. Thus confirming potential suitability of the two porous polymorphs with an appropriate average voltage and vanishingly small volume change (<6%) as anodes for Na-ion batteries.
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2. |
- Abdal, Noman, et al.
(author)
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Salinity mitigates cadmium-induced phytotoxicity in quinoa (Chenopodium quinoa Willd.) by limiting the Cd uptake and improved responses to oxidative stress : implications for phytoremediation
- 2023
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In: Environmental Geochemistry and Health. - : Springer Science and Business Media LLC. - 0269-4042 .- 1573-2983. ; 45:1, s. 171-185
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Journal article (peer-reviewed)abstract
- Cadmium (Cd) contamination and soil salinity are the main environmental issues reducing crop productivity. This study aimed to examine the combined effects of salinity (NaCl) and Cd on the physiological and biochemical attributes of quinoa (Chenopodium quinoa Willd.). For this purpose, 30-day-old plants of quinoa genotype “Puno” were transplanted in Hoagland's nutrient solution containing diverse concentrations of Cd: 0, 50, 100, 200 µM Cd, and salinity: 0, 150, and 300 mM NaCl. Results demonstrated that plant growth, stomatal conductance, and pigment contents were significantly lower at all Cd concentrations than the control plants. Quinoa plants exhibited improved growth and tolerance against Cd when grown at a lower level of salinity (150 mM NaCl) combined with Cd. In contrast, the elevated concentration of salinity (300 mM NaCl) combined with Cd reduced shoot and root growth of experimental plants more than 50%. Combined application of salinity and Cd increased Na (25-fold), while lessened the Cd (twofold) and K (1.5-fold) uptake. A blend of high concentrations of Na and Cd caused overproduction of H2O2 (eightfold higher than control) contents and triggered lipid peroxidation. The activities of antioxidant enzymes: ascorbate peroxidase (APX), catalase (CAT), peroxidase (POD), and superoxide dismutase (SOD) were 13, 12, 7 and ninefold higher than control to mitigate the oxidative stress. Due to restricted root to shoot translocation, and greater tolerance potential against Cd, the quinoa genotype, Puno, is suitable for phytostabilization of Cd in saline soils.
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3. |
- Alay-e-Abbas, Syed Muhammad, 1983-, et al.
(author)
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Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers
- 2023
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In: Nano Reseach. - : Springer Nature. - 1998-0124 .- 1998-0000. ; 16:1, s. 1779-1791
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Journal article (peer-reviewed)abstract
- Anti-perovskites A3SnO (A = Ca, Sr, and Ba) are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry, spin-orbit coupling, and band overlap. This provides an exciting playground for modulating their electronic properties in the two-dimensional (2D) limit. Herein, we employ first-principles density functional theory (DFT) calculations by combining dispersion-corrected SCAN + rVV10 and mBJ functionals for a comprehensive side-by-side comparison of the structural, thermodynamic, dynamical, mechanical, electronic, and thermoelectric properties of bulk and monolayer (one unit cell thick) A3SnO anti-perovskites. Our results show that 2D monolayers derived from bulk A3SnO anti-perovskites are structurally and energetically stable. Moreover, Rashba-type splitting in the electronic structure of Ca3SnO and Sr3SnO monolayers is observed owing to strong spin-orbit coupling and inversion asymmetry. On the other hand, monolayer Ba3SnO exhibits Dirac cone at the high-symmetry Γ point due to the domination of band overlap. Based on the predicted electronic transport properties, it is shown that inversion asymmetry plays an essential character such that the monolayers Ca3SnO and Sr3SnO outperform thermoelectric performance of their bulk counterparts.
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4. |
- Afroz, Laila, et al.
(author)
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Nanocomposite Catalyst (1 – x)NiO-xCuO/yGDC for Biogas Fueled Solid Oxide Fuel Cells
- 2023
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In: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 6:21, s. 10918-10928
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Journal article (peer-reviewed)abstract
- The composites of Ni–Cu oxides with gadolinium doped ceria (GDC) are emerging as highly proficient anode catalysts, owing to their remarkable performance for solid oxide fuel cells operated with biogas. In this context, the nanocomposite catalysts (1 – x)NiO-xCuO/yGDC (x = 0.2–0.8; y = 1,1.3) are synthesized using a solid-state reaction route. The cubic and monoclinic structures are observed for NiO and CuO phases, respectively, while CeO2 showed cubic fluorite structure. The scanning electron microscopic images revealed a rise in the particle size with an increase in the copper and GDC concentration. The optical band gap values are calculated in the range 2.82–2.33 eV from UV–visible analysis. The Raman spectra confirmed the presence of vibration modes of CeO2 and NiO. The electrical conductivity of the nanocomposite anodes is increased as the concentration of copper and GDC increased and reached at 9.48 S cm–1 for 0.2NiO-0.8CuO/1.3GDC composition at 650 °C. The electrochemical performance of (1 – x)NiO-xCuO/yGDC (x = 0.2–0.8; y = 1,1.3)-based fuel cells is investigated with biogas fuel at 650 °C. Among all of the as-synthesized anodes, the fuel cell with composition 0.2NiO-0.8CuO/1.3GDC showed the best performance, such as an open circuit voltage of 0.84 V and peak power density of 72 mW cm–2. However, from these findings, it can be inferred that among all other compositions, the 0.2NiO-0.8CuO/1.3GDC anode is a superior combination for the high electrochemical performance of solid oxide fuel cells fueled with biogas.
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5. |
- Muhammad, Zahir, et al.
(author)
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Anisotropic phonon and magnon vibration and gate-tunable optoelectronic properties of nickel thiophosphite
- 2023
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In: 2D Materials. - : IOP Publishing. - 2053-1583. ; 10:2
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Journal article (peer-reviewed)abstract
- Transition metal phosphorus trichalcogenides retain spin-charge coupling and lattice vibrations in different layers, which are useful for spintronic and optoelectronic devices. The phonon, magnons and excitonic properties of two-dimensional ternary nickel-phosphorus trisulfides (NiPS3) are investigated using Raman spectroscopy and photoluminescence (PL) study. With magnetic exchange interaction, an exotic phonon scattering degenerates the optical phonons into in-plane Ag and Bg modes. We have observed eight Raman modes with two acoustic anisotropic magnon modes (M1, M2) below the critical temperature for co-(XX), while only M1 at cross (XY) polarizations. The M1 mode is coupled with the phonon Bg mode that can survive after transition temperature. The phonon and magnon modes soften with variations in temperature, which is attributed to anharmonic phonon–phonon coupling and interlayer forces. The polarized Raman shows the two-fold and four-fold symmetry orientations of the phonon and magnon modes, respectively, which exhibit strong in-plane anisotropic phonon/magnon. The PL spectra revealed the existence of bound excitonic features and ensemble emitters in NiPS3. The robust interlayer excitation and structural stability further revealed the optothermal properties. Moreover, the fabricated field-effect transistor on NiPS3 reveals p-type semiconducting nature with an ON/OFF ratio of 5 × 106 and mobility of ∼16.34 cm2 V−1 s−1. In contrast, the rectification ratio indicates their diode characteristics. Similarly, the photocurrent is enhanced by changing the wavelength of light, which shows the potential for optoelectronics. The strong spin-charge interaction provides new insights into these materials’ magneto-optical and thermal properties for memory devices.
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6. |
- Shah, Shahid, et al.
(author)
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Assessment of health-related quality of life among patients with obesity, hypertension and type 2 diabetes mellitus and its relationship with multimorbidity
- 2023
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In: PLOS ONE. - : Public Library of Science (PLoS). - 1932-6203. ; 18:8
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Journal article (peer-reviewed)abstract
- Obesity, hypertension (HTN) and type 2 diabetes (T2D) are among the multifactorial disorders that occur at higher prevalence in a population. This study aims to assess the health-related quality of life (HRQoL) of patients with obesity, HTN and T2D individually and in the form of multimorbidity. A questionnaire-based cross-sectional study was conducted among the patients in 15 private clinics of Punjab, Pakistan. A stratified random sampling technique was used to collect the data from patients with obesity, HTN and T2D or their comorbidity. A total of 1350 patients responded by completing the questionnaire. The HRQoL of these patients was assessed using the EQ-5D-5L questionnaire (a standardized instrument for measuring generic health status). Statistical analysis was performed using chi-square test, Mann-Whitney U test, and Kruskal-Wallis test. Multivariate linear regression model was used to model the visual analogue scale (VAS) score. In total, 15% of patients had combined obesity, HTN and T2D; 16.5% had HTN and T2D; 13.5% had obesity and HTN and 12.8% had obesity and T2D. Only 15.8% of patients had obesity, 14.3% had HTN, and 12% had T2D. Mann Whitney-U test gave the statistically significant (p = <0.001) HRQoL VAS score55.1 (±23.2) of patients with the obesity. HRQoL VAS scores of patients with obesity were found to be higher when compared to patients with both T2D 49.8 (±15.4) and HTN 48.2 (±21). Diagnosis of one, two and three diseases showed significant results in VAS with all variables including gender (p = 0.004), educational level (p = <0.001), marital status (p<0.001), residence (p = <0.001), financial situation (p = <0.001) and monthly income (p = <0.001). The most frequently observed extremely problematic dimension was anxiety/ depression (47%) and the self-care (10%) was the least affected. Patient HRQoL is decreased by T2D, HTN, and obesity. The impact of these diseases coexisting is more detrimental to HRQoL.
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