Limestone and yellow gypsum can reduce cadmium accumulation in groundnut (Arachis hypogaea): A study from a three-decade old landfill site.

Cadmium (Cd) toxicity has cropped up as an important menace in the soil-plant system. The use of industrial by-products to immobilise Cd in situ in polluted soils is an interesting remediation strategy. In the current investigation, two immobilizing amendments of Cd viz., Limestone (traditionally used) and Yellow gypsum (industrial by-product) have been used through a green-house pot culture experiment. Soil samples were collected from four locations based on four graded levels of DTPA extractable Cd as Site 1 (0.43 mg kg-1), Site 2 (0.92 mg kg-1), Site 3 (1.77 mg kg-1) and Site 4 (4.48 mg kg-1). The experiment was laid out in a thrice replicated Factorial Complete Randomized Design, with one factor as limestone (0, 250, 500 mg kg-1) and the other being yellow gypsum (0, 250, 500 mg kg-1) on the collected soils and groundnut was grown as a test crop. Results revealed that the DTPA-extractable Cd content in soil and Cd concentration in plants decreased significantly with the increasing doses of amendments irrespective of initial soil available Cd and types of amendment used. The effect of amendment was soil specific and in case of Site 1 (low initial Cd) the effect was more prominent. The reduction in DTPA-extractable Cd in combined application of limestone and yellow gypsum @500 mg kg-1 over the absolute control in soil under groundnut for the sites was by far the highest with the values of 83.72%, 77.17%, 48.59% and 40.63% respectively. With the combined application, Target Cancer Risk (TCR) of Cd was also reduced. Hence, combined application of limestone and yellow gypsum can be beneficial in the long run for mitigating Cd pollution.

Efficacy of yellow gypsum application on mitigating arsenic bioavailability in groundnut and Boro-rice grown under arsenic contaminated soil.

Agricultural soils naturally enriched with Arsenic (As) represent a significant global human health risk. In the present investigation, a series of pot experiments were conducted to study the efficacy of three levels of Yellow Gypsum (YG) application on bioavailability of As to kharif groundnut followed by boro-rice grown under 17 different levels of soil As contamination for two consecutive years. The results revealed that application of YG @ 60 kg ha-1 effectuated the lowest soil As content and the highest percent decline in soil extractable As at pegging (9.42 mg kg-1 and 9.81%) and harvesting (8.81 mg kg-1 and 11.85%) in groundnut, maximum tillering (7.52 mg kg-1 and 16.95%) and harvesting (6.77 mg kg-1 and 19.85%) in boro-rice respectively. It was also observed that irrespective of its level, the extractable As content of soil decreased significantly (P < 0.05) with increasing dosage of YG. Increase in YG dose effectuated a significant (P < 0.05) increasing trend and increase in As content in soil indicated a decreasing trend of Ca:As, Fe:As and S:As ratios which pointed out the potentiality of YG for reducing As bio-availability in contaminated soils and thus could be a good option for mitigating the risk of As contamination in food chain.

An evaluation of arsenic contamination status and its potential health risk assessment in villages of Nadia and North 24 Parganas, West Bengal, India.

The present study was conducted to evaluate the arsenic (As) contamination and possible associated health hazards to exposed population in four villages of two districts (Nadia and North 24 Parganas) of West Bengal, India. The study included two villages each from Nadia (Jaguli and Kugacchi) and North 24 Parganas (Chamta and Byaspur) districts. Groundwater, surface water, soil, rice grains and rice-based food samples were collected from these villages. The results revealed the presence of As in high concentrations in groundwater (35.00 to 186.00 µg L-1), surface water (30.00 to 61.00 µg L-1), soil (46.17 to 66.00 mg kg-1), rice grains (0.017 to 1.27 µg g-1) and rice-based food products (0.012 to 0.40 µg g-1). The maximum As levels were recorded in all types of samples collected from Kugacchi village. The rice grain samples included high-yielding and local varieties, and the level of As in high-yielding varieties was found to be higher (0.72 to 1.27 µg g-1) than in local varieties (0.25 to 1.06 µg g-1). The data of As concentrations was used for understanding the hazard quotient (HQ) and incremental lifetime cancer risk (ILCR) to the As-exposed population, and significant non-carcinogenic and carcinogenic risks were revealed considering consumption of rice grains at 400 g per day. The study demonstrates the severity of As contamination in the surveyed villages, which may pose a hindrance to attainment of sustainable development goals (SDGs) by 2030 and proposes the implementation of requisite safety measures.

Engineering of Hydrogenated (6,0) Single-Walled Carbon Nanotube under Applied Uniaxial Stress: A DFT-1/2 and Molecular Dynamics Study.

Herein, we systematically studied the electronic, optical, and mechanical properties of a hydrogenated (6,0) single-walled carbon nanotube [(6,0) h-SWCNT] under applied uniaxial stress from first-principles density functional theory (DFT) and molecular dynamics (MD) simulation. We have applied the uniaxial stress range from -18 to 22 GPa on the (6,0) h-SWCNT (- sign indicates compressive and + indicates tensile stress) along the tube axes. Our system was found to be an indirect semiconductor (Γ-Δ), with a band gap value of ∼0.77 eV within the linear combination of atomic orbitals (LCAO) method using a GGA-1/2 exchange-correlation approximation. The band gap for (6,0) h-SWCNT significantly varies with the application of stress. The indirect to direct band gap transition was observed under compressive stress (-14 GPa). The strained (6,0) h-SWCNT showed a strong optical absorption in the infrared region. Application of external stress enhanced the optically active region from infrared to Vis with maximum intensity within the Vis-IR region, making it a promising candidate for optoelectronic devices. Ab initio molecular dynamics (AIMD) simulation has been used to study the elastic properties of the (6,0) h-SWCNT which has a strong influence under applied stress.

Pressure-Induced Enhanced Optical Absorption in Sulvanite Compound Cu3TaX4 (X = S, Se, and Te): An ab Initio Study.

Ab initio study on the family of ternary copper chalcogenides Cu3TaX4 (X = S, Se, and Te) is performed to investigate the suitability of these compounds to applications as photovoltaic absorber materials. The density functional theory based full potential linearized augmented plane wave method (FP-LAPW method) is employed for computational purposes. The electronic structure and optical properties are determined including electron-electron interaction and spin-orbit coupling (SOC), within the generalized gradient approximation plus Hubbard U (GGA+U) and GGA+U+SOC approximation. The large optical band gaps of Cu3TaS4 and Cu3TaSe4 considered ineffective for absorber materials, and also the hole effective mass has been modulated through applied pressure. These materials show extreme resistance to external pressure, and are found to be stable up to a pressure range of 10 GPa, investigated using phonon dispersion calculations. The observed optical properties and the absorption coefficients within the visible-light spectrum make these compounds promising materials for photovoltaic applications. The calculated energy and optical band gaps are consistent with the available literature and are compared with the experimental results where available.

Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study.

Using first-principles calculations, we report on the structural and electronic properties of bilayer hexagonal boron nitride (h-BN), incorporating hydrogen (H2) molecules inside the cavity for potential H2-storage applications. Decrease in binding energies and desorption temperatures with an accompanying increase in the weight percentage (upto 4%) by increasing the H2 molecular concentration hints at the potential applicability of this study. Moreover, we highlight the role of different density functionals in understanding the decreasing energy gaps and effective carrier masses and the underlying phenomenon for molecular adsorption. Furthermore, energy barriers involving H2 diffusion across minimum-energy sites are also discussed. Our findings provide significant insights into the potential of using bilayer h-BN in hydrogen-based energy-storage applications.

Enhanced H2 Storage Capacity of Bilayer Hexagonal Boron Nitride (h-BN) Incorporating van der Waals Interaction under an Applied External Electric Field.

Lightweight two-dimensional materials are being studied for hydrogen storage applications due to their large surface area. The characteristics of hydrogen adsorption on the h-BN bilayer under the applied electric field were investigated. The overall storage capacity of the bilayer is 6.7 wt % from our theoretical calculation with E ads of 0.223 eV/H2. The desorption temperature to remove the adsorbed H2 molecules from the surface of the h-BN bilayer system in the absence of an external electric field is found to be ∼176 K. With the introduction of an external electric field, the E ads lies in the range of 0.223-0.846 eV/H2 and the desorption temperature is from 176 to 668 K. Our results show that the external electric field enhances the average adsorption energy as well as the desorption temperature and thus makes the h-BN bilayer a promising candidate for hydrogen storage.