相关论文: Understanding and Controlling Water Stability of M…

We show that the water dissociation reaction H$_2$O$\rightarrow$OH+H in the confined environment of MOF-74 channels can be precisely controlled by the addition of the noble gas He. Elucidating the entire reaction process with ab initio…

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…

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…

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…

Instability of most prototypical metal organic frameworks (MOFs) in the presence of moisture is always a limita- tion for industrial scale development. In this work, we examine the dissociation mechanism of microporous paddle wheel…

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…

Using infrared spectroscopy combined with ab initio methods we study reactions of H$_2$O and CO inside the confined spaces of Zn-MOF-74 channels. Our results show that, once the water dissociation reaction H$_2$O$\;\rightarrow\;$OH+H takes…

The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, we studied the…

Monolithic metal-organic frameworks (MOFs), which have a continuous structure composed of small primary MOF particles and amorphous networks, are demonstrated to possess larger pore volume and thus better larger gas uptake capacity compared…

The hydrogen adsorption sites in MOF5 were determined using neutron powder diffraction along with first-principles calculations. The metal-oxide cluster is primarily responsible for the adsorption while the organic linker plays only a…

Thermal batteries based on a reversible adsorption-desorption of a working fluid rather than the conventional vapor compression is a promising alternative to exploit waste thermal energy for heat reallocation. In this context, there is an…

We combine infrared spectroscopy, nano-indentation measurements, and \emph{ab initio} simulations to study the evolution of structural, elastic, thermal, and electronic responses of the metal organic framework MOF-74-Zn when loaded with…

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 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…

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…

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…

Introducing hierarchical pore structure to microporous materials such as metal-organic frameworks (MOFs) can be beneficial for reactions where the rate of reaction is limited by low rates of diffusion or high pressure drop. This…

The extra CO2 that has already been released into the atmosphere has to be removed in order to create a world that is carbon neutral. Technologies have been created to remove carbon dioxide from wet flue gas or even directly from ambient…

The compressive properties of metal-organic framework (MOF) crystals are not only crucial for their densification but also key in determining their performance in many applications. We herein investigated the mechanical responses of a…

By virtue of their open network structures and low densities, metal--organic frameworks (MOFs) are soft materials that exhibit elastic instabilities at low applied stresses. The conventional strategy for improving elastic stability is to…