相关论文: Tuning Structural and Electronic Properties of Met…
Metal-Organic Frameworks (MOFs) have gained much interest due to their intrinsic tunable nature. In this work, we study how linker functionalization modifies the electronic structure of the host MOF, more specifically the MIL-47(V)-R (R=-F,…
Metal-organic frameworks (MOFs) are an attractive substrate for catalytic reactions due to the high area density of reaction sites and the ability to tailor an array of material attributes. This study focuses on a thermally stable…
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
The search for sustainable alternatives to established materials is a sensitive topic in materials science. Due to their unique structural and physical characteristics, the composition of metal-organic frameworks (MOFs) can be tuned by the…
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…
Metal-organic frameworks (MOFs) are crystalline materials consisting of metal centers and organic linkers forming open and porous structures. They have been extensively studied due to various possible applications exploiting their large…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
By combining neutron inelastic scattering (NIS) and first-principles calculations, we have investigated the lattice dynamics of MOF5. The structural stability of MOF5 was evaluated by calculating the three cubic elastic constants. We find…
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their…
This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…
Metal-organic frameworks (MOFs) are a highly tunable class of crystalline materials where metal atoms or clusters are connected by organic linkers. They offer a versatile platform for exploring quantum phenomena such as entangled magnetism,…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two types of cations, can have specific physical or chemical…
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…
Metal-organic frameworks (MOFs) combine high porosity with structural fragility, raising important questions about their mechanical stability. We develop a rigidity-based framework in which spring networks parameterized by UFF4MOF are used…
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…
Metal-organic frameworks (MOFs) symbolize the particular class of hybrid crystalline, nano-porous materials made of either discrete metal ions or clusters with organic linkers. Past studies on MOFs-based materials largely focused on…
Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…