Related papers: Amine-Modified ZIF-8 for Enhanced CO$_2$ Capture: …

In this study, the comparative efficiency of different electrochemical advanced oxidation processes, such as anodic oxidation with electrogenerated H2O2 (AO- H2O2), electro-Fenton (EF), and its combination with UV irradiation…

The global rate of anthropogenic CO2 emission is rising, which urges the development of efficient carbon capture and storage (CCS) technologies. Among the various CO2 capture methods, adsorption by the linkers of the Metal-Organic…

Identifying optimal synthesis conditions for metal-organic frameworks (MOFs) is a major challenge that can serve as a bottleneck for new materials discovery and development. Trial-and-error approach that relies on a chemist's intuition and…

Coordination polymerization leads to various metal-organic frameworks (MOFs) in which symmetrical metal nodes exposed to nano voids lead to unique physical properties and chemical functionalities. One of the challenges towards their…

New methods for carbon dioxide removal are urgently needed to combat global climate change. Direct air capture (DAC) is an emerging technology to capture carbon dioxide directly from ambient air. Metal-organic frameworks (MOFs) have been…

The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…

Human breath contains over 3000 volatile organic compounds, abnormal concentrations of which can indicate the presence of certain diseases. Recently, metal-organic framework (MOF)-metal oxide composite materials have been explored for…

Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and medicine. Research so far has focused almost entirely on…

High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…

In this contribution, the well-known MARTINI particle-based coarse graining approach is tested for its ability to model the ZIF-8 metal-organic framework. Its capability to describe structure, lattice parameters, thermal expansion, elastic…

This study presents a detailed, open-source kinetic modelling computational framework for CO2 capture and utilisation using a newly formulated dual-function material (DFM) comprising 15 wt% Ni, 1 wt% Ru, and 10 wt% CaO supported on…

Metal-organic frameworks (MOFs) are excellent candidates for water harvesting due to their tunable pore environments, which can be precisely engineered to capture and release water in arid conditions. Integrating artificial intelligence…

Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…

Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…

We demonstrate significantly improved magneto-optical trapping of molecules using a very slow cryogenic beam source and RF modulated and DC magnetic fields. The RF MOT confines $1.1(3) \times 10^5$ CaF molecules at a density of $4(1) \times…

Mofasa is an all-atom latent diffusion model with state-of-the-art performance for generating Metal-Organic Frameworks (MOFs). These are highly porous crystalline materials used to harvest water from desert air, capture carbon dioxide,…

Strategies for tuning structural and (opto-)electronic properties are fundamental to the rational design of functional materials. Here, we present a molecular design approach for precisely modulating the optoelectronic properties of…

Mechanoluminescent materials have a wide range of promising nanotechnological applications, such as photonics based sensors and smart optoelectronics. Examples of mechanoluminescent metal-organic framework (MOF) materials, however, are…

Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…

We present our latest 3D model atmospheres for carbon-enhanced metal-poor (CEMP) stars computed with the CO5BOLD code. The stellar parameters are representative of hot turn-off objects (Teff ~ 6250 K, log g=4.0, [Fe/H]=-3.0). The main…