Incorporation of Ligand Charge and Metal Oxidation State Considerations into the Computational Solvent Removal and Activation of Experimental Crystal Structures Preceding Molecular Simulation.

Efficient computational screenings are integral to materials discovery in highly sought-after gas adsorption and storage applications, such as CO capture. Preprocessing techniques have been developed to render experimental crystal structures suitable for molecular simulations by mimicking experimental activation protocols, particularly residual solvent removal. Current accounts examining these preprocessed materials databases indicate the presence of assorted structural errors introduced by solvent removal and preprocessing, including improper elimination of charge-balancing ions and ligands.

MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks.

Accurate computation of the gas adsorption properties of MOFs is usually bottlenecked by the DFT calculations required to generate partial atomic charges. Therefore, large virtual screenings of MOFs often use the QEq method which is rapid, but of limited accuracy. Recently, machine learning (ML) models have been trained to generate charges in much better agreement with DFT-derived charges compared to the QEq models.

Tunable Method for the Preparation of Layered Double Hydroxide Nanoparticles and Mesoporous Mixed Metal Oxide Electrocatalysts for the Oxygen Evolution Reaction.

Preparation of high-performance and durable electrocatalysts for anion exchange membrane water electrolysis is a crucial step toward the broad implementation of this technology. Here, we present an easily tunable, one-step hydrothermal method for the preparation of Ni-based (NiX, X = Co, Fe) layered double hydroxide nanoparticles (LDHNPs) for the oxygen evolution reaction (OER), using tris(hydroxymethyl)aminomethane (Tris-NH) for particle growth control. The LDHNPs are used as building blocks of mesoporous mixed metal oxides (MMOs) with a block copolymer template (Pluronic F127), followed by thermal treatment at 250 °C.

The HEALED SBU Library of Chemically Realistic Building Blocks for Construction of Hypothetical Metal-Organic Frameworks.

Advancements in hypothetical metal-organic framework (hMOF) databases and construction tools have resulted in a rapidly expanding chemical design space for nanoporous materials. The bulk of these hypothetical structures are constructed using structural building units (SBUs) derived from experimental MOF structures, often collected from the CoRE-MOF database. Recent investigations into the state of these deposited experimental structures' chemical accuracy identified an array of common structural errors, including omitted protons, missing counterions, and disordered structures.