Unveiling the Role of Electronic, Vibrational, and Optical Features of the 1T' WSe Monolayer.

Understanding the optoelectronic profile and chemical stability of transition-metal dichalcogenides (TMDs) is crucial for advancing two-dimensional (2D) material applications, particularly in electronics, optoelectronics, and energy devices. Here, we investigate the structural, electronic, optical, and excitonic properties of the 1T' WSe monolayer. Phonon dispersion analysis confirmed the thermodynamic stability of this system.

Modulation of -Orbital Interactions in Dual-Atom Catalysts for Enhanced Polysulfide Anchoring and Kinetics in Lithium-Sulfur Batteries.

Modulating the electronic structure is essential for improving the anchoring and catalytic capabilities of catalysts in lithium-sulfur batteries (LSBs). This study delves into the modulation of -orbitals in transition metal dual-atom catalysts (DACs) supported by boron nitride and graphene (BNC) hybrid sheets for LSBs. This study reveals that the -band center of the DACs, a key determinant of material chemical properties, is primarily determined by the electronic configuration of the and orbitals.

Quantum Simulations and Experimental Insights into Glyphosate Adsorption Using Graphene-Based Nanomaterials.

The increasing global demand for food and agrarian development brings to light a dual issue concerning the use of substances that are crucial for increasing productivity yet can be harmful to human health and the environment when misused. Herein, we combine insights from high-level quantum simulations and experimental findings to elucidate the fundamental physicochemical mechanisms behind developing graphene-based nanomaterials for the adsorption of emerging contaminants, with a specific focus on pesticide glyphosate (GLY). We conducted a comprehensive theoretical and experimental investigation of graphene-based supports as promising candidates for detecting, sensing, capturing, and removing GLY applications.