相关论文: Stability and Hydrolyzation of Metal Organic Frame…

Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…

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…

Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability under humid conditions severely restricts practical use. We…

The selective adsorption of a corrosive gas, SO$_2$, into two microporous pillared paddle-wheel frameworks M(bdc)(ted)0.5 [M = Ni, Zn; bdc = 1,4-benzenedicarboxylate; ted = triethylenediamine] is studied by volumetric adsorption…

Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H$_2$O per Cu ion, is studied via density functional theory at the meta-GGA+U level. The stable arrangements of water molecules show chains…

Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…

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…

The interaction between dislocations is fundamental to plastic deformation, work hardening, and defect accumulation. While extensive research has focused on the impact of solutes on individual dislocations, how solutes affect…

HKUST-1 is a metal-organic framework (MOF) which plays a significant role both in applicative and basic fields of research, thanks to its outstanding properties of adsorption and catalysis but also because it is a reference material for the…

We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…

The mechanisms of dislocation/precipitate interactions were analyzed in an Al-Cu alloy containing a homogeneous dispersion of $\theta'$ precipitates by means of discrete dislocation dynamics simulations. The simulations were carried out…

Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…

We have revisited the MOBH35 (Metal-Organic Barrier Heights, 35 reactions) benchmark [Iron, M. A.; Janes, T. J. Phys. Chem. A 2019, 123 (17), 3761-3781; ibid. 2019, 123, 6379-6380] for realistic organometallic catalytic reactions, using…

We present a detailed investigation of the wave vector dependence of collective atomic motion in Au49Cu26.9Si16.3Ag5.5Pd2.3 and Pd42.5Cu27Ni9.5P21 supercooled liquids close to the glass transition temperature. Using x-ray photon correlation…

The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…

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…

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…

Hybrid glasses connect emerging fields of metal-organic frameworks (MOFs) with the glass-formation, amorphization, and melting processes of these structurally diverse and chemically versatile systems. Most zeolites, including MOFs,…

This study delves into the transformation journey of Zr-based Metal-Organic Frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of…

Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…