Linking Density and Nanoscale Crystallinity to Hydration in Nafion PEMFC Membranes: Insights From Experiment and Molecular Dynamics Simulations
Proton exchange membrane fuel cells (PEMFCs) powered by hydrogen are promising for a wide range of energy-conversion applications, with Nafion remaining the most widely used membrane material. Here, b...
Interaction of Carbon Dots with Nucleic Acids Is Driven by Their Surface Charge
Carbon dots (CDs) are nanoscale carbon materials with tunable optical properties, low toxicity, and modular functionalization, making them a promising material for biomedical applications. For safe an...
Martini 3 Building Blocks for Lipid Nanoparticle Design
Lipid nanoparticles (LNPs) represent a promising platform for advanced drug and gene delivery, yet optimizing these particles for specific cargos and cell targets poses a complex multifaceted challeng...
Electronic and Structural Effects of MgO(100) Support on CO Adsorption in Coinage Metal Hexamers
We present a comprehensive DFT investigation of CO adsorption on six-atom coinage metal clusters (Cu6, Ag6, Au6) and their bimetallic analogues (Ag3Cu3, Au3Cu3, Au3Ag3), both in the gas phase and supp...
Unveiling Surfactant-Coated Iron Oxide Nanoparticle Specifications for Enhancing Phosphate Removal in Peritoneal Dialysis-Simulating Conditions
Title: Unveiling Surfactant-Coated Iron Oxide Nanoparticle Specifications for Enhancing Phosphate Removal in Peritoneal Dialysis-Simulating Conditions Authors: Théo Lucante | Philippe ...
Cluster–support and anharmonic effects in the infrared spectra of Cu5–coronene
Reliable computational protocols capable of predicting infrared (IR) spectra of atomically precise monodisperse metal clusters (AMCs), while explicitly accounting for anharmonic effects, are crucial f...
Synergy of Oxygen and Water in Ceria-Catalyzed Direct Conversion of Methane to Methanol under Continuous Flow
The direct conversion of methane to methanol (DCMM) under continuous flow and atmospheric pressure offers notable environmental benefits and industrial promise, but remains a long-standing challenge d...
Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials
Title: Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials Authors: 6. ...
Green Hydrogen Production via Water Splitting Using SrFe0.9Mo0.1O3−δ Perovskite as a Catalyst
Evidence of hydrogen production from water splitting using a nonstoichiometric cubic perovskite, SrFeMoOδ (SFMO), as a catalyst under moderate operating condition is presented. It is demonstrated that...
