Adsorption of molecular hydrogen (H) on a fullerene (C) surface: insights from density functional theory and molecular dynamics simulation.

Understanding the adsorption behavior of molecular hydrogen (H) on solid surfaces is essential for a variety of technological applications, including hydrogen storage and catalysis. We examined the adsorption of H (∼2800 configurations) molecules on the surface of fullerene (C) using a combined approach of density functional theory (DFT) and molecular dynamics (MD) simulations with an improved Lennard-Jones (ILJ) potential force field. First, we determined the adsorption energies and geometries of H on the C surface using DFT calculations.

Photocatalytic degradation of indigo carmine dye by hydrothermally synthesized graphene nanodots (GNDs): investigation of kinetics and thermodynamics.

Graphene nano dots (GNDs) are an intriguing emerging class of materials at the nano scale with distinctive characteristics and exciting potential applications. Graphene oxide was synthesized in a lab setting using a modified version of Hummers' approach and used as a precursor for synthesis of graphene nano dots. Graphene oxide is then treated through hydrothermal treatment to produce GNDs with exact control over their size and form.

Adsorption of molecular hydrogen on BeAl(SiO)-beryl: theoretical insights for catalysis, hydrogen storage, gas separation, sensing, and environmental applications.

Employing a combination of Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations, the adsorption of molecular hydrogen (H) on BeAl(SiO)-beryl, a prominent silicate mineral, has been studied. The crystal structure of beryl, which consists of interconnected tetrahedral and octahedral sites, provides a fascinating framework for comprehending H adsorption behavior. Initial investigation of the interaction between H molecules and the beryl surface employed DFT calculations.

Exploring HCl-HCl interactions: QZVPP calculations, improved Lennard-Jones potential, and second virial coefficient analysis for thermodynamics and industrial applications.

In this paper, we present a comprehensive analysis of HCl-HCl interactions, including QZVPP calculations, energy fitting, conformation validation, and the determination of the second virial coefficient using improved Lennard-Jones (ILJ) potential parameters. To acquire accurate interaction energies, initial QZVPP calculations are performed on approximately 1851 randomly generated HCl-HCl conformations. Then, these energies are used to fit an improved Lennard-Jones potential energy surface, allowing for a robust description of HCl-HCl interactions.

Recent advances in synthesis and characterization of iron-nickel bimetallic nanoparticles and their applications as photo-catalyst and fuel additive.

Iron-nickel bimetallic nanoparticles (Fe-Ni BMNPs) are prepared by combining two different metals by using the bottom-up approach. The resulting material has entirely different properties as compared to both the metals. The product is examined by using different analytical instruments such as.