Related papers: Metal-Organic Framework Breathing in Electric Fiel…
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…
We present the frequency-dependant (dynamic) dielectric response of a group of topical polycrystalline zeolitic imidazolate-based metal-organic framework (MOF) materials in the extended infrared spectral region. Using synchrotron-based FTIR…
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 nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…
Metal-organic frameworks (MOFs) are an important class of materials that present intriguing opportunities in the fields of sensing, gas storage, catalysis, and optoelectronics. Very recently, two-dimensional (2D) MOFs have been proposed as…
We develop a framework to describe collective buckling in metal-organic frameworks (MOFs). Starting from the microscopic structure of a single organic linker, we define a buckling coordinate governed by an effective double-well potential.…
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…
In metal-organic-framework (MOF) perovskites, both magnetic and ferroelectric orderings can be readily realized by compounding spin and charge degrees of freedom. The hydrogen bonds that bridge the magnetic framework and organic molecules…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
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) are constructed from a combination of inorganic and organic units to produce materials which display high porosity, among other unique and exciting properties. MOFs have shown promise in many wide-ranging…
Electric field-induced studies, including phase transition and polarization hysteresis, for ferroelectric HfO2 at the atomic scale are critical since they can largely affect its application in ferroelectric and dielectric devices. However,…
Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…
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…
We use first-principles density functional theory total energy and linear response phonon calculations to compute the Helmholtz and Gibbs free energy as a function of temperature, pressure, and cell volume in the flexible metal-organic…
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic frameworks, such as MIL-53. We present a multiscale physical…
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 are nano porous adsorbents of relevance to gas separation and catalysis, and O2 separation from air is essential to diverse industrial applications. A metal organic framework Fe2(DOBDC), also known as a MOF74, can…
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…
Electron-electron interactions in materials lead to exotic many-body quantum phenomena including Mott metal-insulator transitions (MITs), magnetism, quantum spin liquids, and superconductivity. These phases depend on electronic band…