相关论文: Thermodynamic Screening of Metal-Substituted MOFs …
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
Addressing climate change calls for action to control CO$_2$ pollution. Direct air and ocean capture offer a solution to this challenge. Making carbon capture competitive with alternatives, such as forestation and mineralisation, requires…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
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) 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…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
Using high-throughput screening coupled with state-of-the-art van der Waals density functional theory, we investigate the adsorption properties of four important molecules, H_2, CO_2, CH_4, and H_2O in MOF-74-M with M = Be, Mg, Al, Ca, Sc,…
Direct air capture of Carbon Dioxide is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. In DAC, the filter material is designed to specifically bind CO2 molecules. Hence a high-capacity…
Metal-organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks.…
Due the alarming rate of climate change, the implementation of efficient CO$_2$ capture has become crucial. This project aims to create an algorithm that predicts the uptake of CO$_2$ adsorbing Metal-Organic Frameworks (MOFs) by using…
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…
Over the past decade, climate change has become an increasing problem with one of the major contributing factors being carbon dioxide (CO2) emissions; almost 51% of total US carbon emissions are from factories. Current materials used in CO2…
The metal-organic framework (MOF) MFU-4l containing Co(II) centers and Cl- ligands has recently shown promising redox activity. Aiming for further improved MOF catalysts for oxidation processes employing molecular oxygen we present 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…
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…
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 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…
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempirical van der Waals density-functional (vdW-DF) approach, it…