2D biphenylene: exciting properties, synthesis & applications.

In the current era of nanotechnology, the isolation of graphene has acted as a catalyst for the study and creation of many innovative two-dimensional (2D) materials with distinctive functions. The recent synthesis of biphenylene (BPN), a porous 2D carbon allotrope, has ignited significant research interest due to its unique and tunable properties, making it a promising candidate for diverse applications in hydrogen storage, batteries, sensing, electrocatalysis, and beyond. Although a considerable amount of research has been carried out on biphenylene, there is hardly any review article on this fascinating material.

Comparative study of alpha, beta, and omicron spike protein by computing the IR/Raman frequencies and UV-vis adsorption - A computational analysis through DFT.

The outbreak of COVID-19 coronavirus disease around the end of 2019 was a pandemic. The virus has been mutated and so many strains like Alpha, Beta, and Omicron are present in different parts of the world. Hence, timely detection technique is important to overcome the diagnostic challenges.

Experimental and theoretical investigation on the charge storage performance of NiSbO and its reduced graphene oxide composite - a comparative analysis.

We report the electrochemical charge storage performance of NiSbO, obtained through a solid-state reaction method, and a detailed comparison with its reduced graphene oxide composite. Intriguingly, the composite, NiSbO-reduced graphene oxide, yielded a large capacitance of 952.38 F g, at a mass-normalized-current of 1 A g, which is at least 4-fold higher than that of the bare NiSbO.

Combined effect of strain and intrinsic spin-orbit coupling on band gap engineering of GNRs: a first-principles study.

By employing first-principles calculations, we theoretically investigate the impact of uniaxial strain and intrinsic spin-orbit coupling (SOC) on the electronic properties of zigzag and armchair edge hydrogen (H)-passivated graphene nanoribbons (GNRs). We find that band structure and density of states of 4-zigzag graphene nanoribbon (ZGNR) and 15-armchair graphene nanoribbon (AGNR) are highly sensitive to the combined effect of strain and intrinsic SOC. In the case of H-passivated 4-ZGNR, SOC with a strain>10% increases the energy band by increasing spin-polarized states at the opposite edges.

Modeling and tuning the electronic, mechanical and optical properties of a recently synthesized 2D polyaramid: a first principles study.

This work delves into a methodology of modeling 2D materials and their structural engineering, considering an example of a recently synthesized 2D polyaramid (2DPA-1). A bottom-up approach similar to experimental techniques is implemented for modeling, and then its electronic structures and phonon spectrum and the quadratic nature of flexural phonons are analyzed. Furthermore, boron and nitrogen atoms are substituted for the carbon atom of the amide group of 2DPA-1, and their effects on its electronic properties, phonon spectrum, and mechanical properties are compared with those of pristine 2DPA-1 using density functional theory calculations.

Transition Metal (Cu, Pd, and Ag)-Modified NbSC Monolayer for Highly Efficient Catechol Sensing: A First-Principles Investigation.

Motivated by recent advancements and the escalating application of two-dimensional (2D) gas or molecule sensors, this study explores the potential of the 2D NbSC monolayer for detecting biomolecule catechol (), whose excess concentration is highly dangerous to living beings. We use first-principles density functional theory (DFT) calculations to assess the Cc sensing performance of pure and transition metal (TM = Cu, Pd, Ag)-modified NbSC monolayers. The NbSC monolayer belonging to the new class of synthesized 2D materials, TM carbo-chalcogenides (TMCC), combines distinctive properties from both TM dichalcogenides and TM carbides and exhibits physisorption (-0.

Unique Multi-Hetero-Interface Engineering of Fe-Doped Co-LDH@MoS-NiS Nanoflower-Based Electrocatalyst for Overall Water-Splitting: An Experimental and Theoretical Investigation.

Herein, a self-supported, robust, and noble-metal-free 3D hierarchical interface-rich Fe-doped Co-LDH@MoS-NiS/NF heterostructure electrocatalyst has been prepared through a controllable two-step hydrothermal process. The resultant electrode shows low overpotential of ~95 mV for hydrogen evolution reaction (HER), ~220 mV for the oxygen evolution reaction (OER), and the two-electrode system requires only a cell voltage of ~1.54 V at 10 mA cm current density, respectively.

Hydrogen spillover inspired bifunctional Platinum/Rhodium Oxide-Nitrogen-Doped carbon composite for enhanced hydrogen evolution and oxidation reactions in base.

The poor activity of Pt-based-catalysts for alkaline hydrogen oxidation/evolution reaction (HOR/HER) encourages scientific society to design an effective electrocatalyst to develop alkaline fuel cells/electrolyzers. Herein, platinum/rhodium oxide-nitrogen-doped carbon (Pt/RhO-CN) composite is prepared for alkaline HER and HOR inspired by hydrogen spillover. The HER performance of Pt/RhO-CN is ∼ 6 times higher than Pt/C.

Electrochemical reconstruction of a 1D Cu(PyDC)(HO) MOF into formed Cu-CuO heterostructures on carbon cloth as an efficient electrocatalyst for CO conversion.

Electrochemical carbon dioxide (CO) conversion has enormous potential for reducing high atmospheric CO levels and producing valuable products simultaneously; however the development of inexpensive catalysts remains a great challenge. In this work, we successfully synthesised a 1D Cu-based metal-organic framework [Cu(PyDC)(HO)], which crystallizes in an orthorhombic system with the space group, by the hydrothermal method. Among the different catalysts utilized, the heterostructures of cathodized Cu-CuO@CC demonstrate increased efficiency in producing CHOH and CH, achieving maximum FE values of 37.

Three-Dimensional Ni-MOF as a High-Performance Supercapacitor Anode Material; Experimental and Theoretical Insight.

A three-dimensional (3D) Ni-MOF of the formula [Ni(CHN)(CHO)] has been reported, which shows a capacitance of 2150 F/g at a current density of 1A/g in a three-electrode setup (5.0 M KOH). Post-mortem analysis of the sample after three-electrode measurements revealed the bias-induced transformation of Ni-MOF to Ni(OH), which has organic constituents intercalated within the sample exhibiting better storage performance than bulk Ni(OH).

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation.

Catechol (Cc) molecule adsorption on a pristine and transition metal (TMs = Sc, Pd, and Cu)-functionalized two-dimensional polyaramid (2DPA) monolayer is systematically studied by the first-principles density functional theory method. The weak physisorption (-0.29 eV) and charge transfer of the Cc molecule with p-2DPA result in a very quick recovery time (150 μs), hindering the Cc sensing capability of p-2DPA.

Construction of Nickel Molybdenum Sulfide/Black Phosphorous 3D Hierarchical Structure Toward High Performance Supercapacitor Electrodes.

Supercapacitors (SCs) with outstanding versatility have a lot of potential applications in next-generation electronics. However, their practical uses are limited by their short working potential window and ultralow-specific capacity. Herein, the facile one-step in-situ hydrothermal synthesis is employed for the construction of a NiMoS/BP (black phosphorous) hybrid with a 3D hierarchical structure.

Hydrogen spillover enhances alkaline hydrogen electrocatalysis on interface-rich metallic Pt-supported MoO.

Efficient and cost-effective electrocatalysts for the hydrogen oxidation/evolution reaction (HOR/HER) are essential for commercializing alkaline fuel cells and electrolyzers. The sluggish HER/HOR reaction kinetics in base is the key issue that requires resolution so that commercialization may proceed. It is also quite challenging to decrease the noble metal loading without sacrificing performance.

β-BiO-BiWO Nanocomposite Ornated with -Tetraphenylporphyrin: Interfacial Electrochemistry and Photoresponsive Detection of Nanomolar Hexavalent Cr.

Hexavalent chromium exposure via inhalation, ingestion, or both has been proven to adversely affect internal organs, induce toxic effects, cause allergies, and contribute to the development of cancer. It requires a substantial and challenging effort to detect several heavy metal ions conveniently, sensitively, and reliably by using materials that are easy to synthesize and have a high yield. The impact of light on the electrocatalytic oxidation/reduction process proves an environmentally friendly methodology with numerous applications in pollution control.

Influence of vacancy defects on 2D BeNmonolayer for NHadsorption: a density functional theory investigation.

Two-dimensional materials have attracted a great deal of interest in developing nanodevices for gas-sensing applications over the years. The 2D BeNmonolayer, a recently synthesized single-layered Dirac semimetal, has the potential to function as a gas sensor. This study analyzes the NHsensing capacity of the pristine and vacancy-induced BeNmonolayers using first-principles density functional theory (DFT) calculations.

2D BN-biphenylene: structure stability and properties tenability from a DFT perspective.

With state-of-the-art density functional theory and molecular dynamics, we explored the BN-analog of a recently synthesized 2D biphenylene sheet. Its dynamical, thermal, and mechanical stability has been confirmed with phonon spectrum calculations, molecular dynamics (AIMD), and Born criteria, and its synthesis feasibility has been ascertained in terms of cohesive energy. The phonon spectrum and AIMD results show all positive frequencies and negligible variations in structure (bond length), kinetic and total energy for 5 ps, respectively.

Experimental and computational investigation on the charge storage performance of a novel AlO-reduced graphene oxide hybrid electrode.

The advancements in electrochemical capacitors have noticed a remarkable enhancement in the performance for smart electronic device applications, which has led to the invention of novel and low-cost electroactive materials. Herein, we synthesized nanostructured AlO and AlO-reduced graphene oxide (AlO-rGO) hybrid through hydrothermal and post-hydrothermal calcination processes. The synthesized materials were subject to standard characterisation processes to verify their morphological and structural details.

Laterally Grown Strain-Engineered Semitransparent Perovskite Solar Cells with 16.01% Efficiency.

Hybrid organometallic halide perovskite-based semitransparent solar cell research has garnered significant attention recently due to their promising applications for smart windows, tandem devices, wearable electronics, displays, and sustainable internet-of-things. Though considerable progress has been made, stability, controlling the crystalline qualities, and growth orientation in perovskite thin films play crucial roles in improving the photovoltaic (PV) performance. Recently, strain modulation within the perovskite gathers an immense interest that is achieved by the ex situ process.

Electric-Field Emission Mechanism in Q-Carbon Field Emitters.

In this paper, we report the excellent field emission properties of Q-carbon and analyze its field emission characteristics through structural, morphological, and electronic property correlations, supported by density functional theory (DFT) simulation studies. The Q-carbon field emitters show impressive and stable field emission properties, such as a low turn-on electric field of ∼2.38 V/μm, a high emission current density of ∼33 μA/cm, and a critical field of ∼2.

Metal-decorated γ-graphyne as a drug transporting agent for the mercaptopurine chemotherapy drug: a DFT study.

In recent years, carbon-based two-dimensional (2D) materials have gained popularity as the carriers of various anticancer therapy drugs, which could reduce the crucial side effects by directly applying the drugs to the intended tumor cells. In this study, through first-principles density functional theory simulations, we have investigated the adsorption properties of a famous cancer chemotherapy drug called mercaptopurine (MC) on a 2D γ-graphyne (GYN) monolayer. Analyzing the geometric and electronic properties, we can summarize that the MC interaction with the pristine GYN is weak, with a small adsorption energy of -0.

Defect-Engineering of 2D Dichalcogenide VSe to Enhance Ammonia Sensing: Acumens from DFT Calculations.

Opportune sensing of ammonia (NH) gas is industrially important for avoiding hazards. With the advent of nanostructured 2D materials, it is felt vital to miniaturize the detector architecture so as to attain more and more efficacy with simultaneous cost reduction. Adaptation of layered transition metal dichalcogenide as the host may be a potential answer to such challenges.

Anstudy of catechol sensing in pristine and transition metal decorated-graphyne.

Catechol is a toxic biomolecule due to its low degradability to the ecosystem and unpredictable impact on human health. In this work, we have investigated the catechol sensing properties of pristine and transition metal (Ag, Au, Pd, and Ti) decorated-graphyne (GY) systems by employing the density functional theory and first-principles molecular dynamics approach. Simulation results revealed that Pd and Ti atom is more suitable than Ag and Au atom for the decoration of the GY structure with a large charge transfer of 0.