相关论文: Amine-Modified ZIF-8 for Enhanced CO$_2$ Capture: …

The enhanced degradation of organophosphorous-based chemical warfare agents (CWAs) on metal-oxide surfaces holds immense promise for neutralization efforts; however, the underlying mechanisms in this process remain poorly understood. We…

Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF…

Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…

Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…

Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, is therefore of paramount importance. This work unveils…

Metal-organic frameworks (MOFs) are highly promising for carbon capture, yet navigating their vast design space remains challenging. Recent deep generative models enable de novo MOF design but primarily act as feed-forward structure…

Long-lived emissive materials based on room temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF) are considered as the cornerstone of the development of optical sensors, security systems and solid-state…

For large-scale deployment and use of polymer electrolyte fuel cells, high-performance electrocatalysts with low platinum consumption are desirable. One promising strategy to meet this demand is to explore alternative materials that retain…

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,…

Metal-organic framework (MOFs) are nanoporous materials that could be used to capture carbon dioxide from the exhaust gas of fossil fuel power plants to mitigate climate change. In this work, we design and train a message passing neural…

We investigate the microscopic mechanism of the thermally induced ambient pressure ordered-disordered phase transitions of two zeolitic imidazolate frameworks of formula Zn(C$_3$H$_3$N$_2$)$_2$: a porous (ZIF-4) and a dense, non-porous…

The tetraaza [Co$^\text{II}$N$_4$H]$^{2+}$ complex (\textbf{1}) is remarkable for its ability to selectively reduce CO$_2$ to CO with 45\% Faradaic efficiency and a CO to H$_2$ ratio of 3:2. We employ density functional theory (DFT) to…

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…

Recently, there have been significant advancements in the study of Metal-Organic Frameworks (MOFs), particularly in the discovery of glassy states in zeolitic imidazolate frameworks (ZIFs), a subset of MOFs. However, the correlation between…

Several studies have been recently reported in the literature on sorption properties of MOFs with a number of organic sorbates, such as ethanol and methanol. Surprisingly, still few studies have been reported on water sorbate despite its…

The development of efficient hydrogen storage materials is crucial for advancing the hydrogen economy and meeting the U.S. Department of Energy's targets of 6.5 wt% and 50 g H₂/L for automotive applications. We present a…

The potential leakage of nuclear waste, especially radioiodine, is a major safety concerning issue around the world. To remove radioiodine from nuclear waste efficiently, there is an urgent demand for adsorbents that possess both high…

This work reports on the synthesis and characterization of a new type of electrospun magnetic nanofibers (MNFs), and their application for degradation of organic pollutants using remote magnetic inductive heating. We describe a simple…

The rapid growth of digital technology has driven the need for efficient storage solutions, positioning memristors as promising candidates for next-generation non-volatile memory (NVM) due to their superior electrical properties. Organic…

Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…