Related papers: Demonstrating Electrochemical CO$_2$ Capture on Re…
Chemical looping methane partial oxidation provides an energy and cost effective route for methane utilization. However, there is considerable CO2 co-production in state-of-the-art chemical looping systems, rendering a decreased…
Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability. These features, at least in principle, make MOFs ideally…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) are emerging as a unique class of 2D electronic materials. However, intrinsically semiconducting 2D c-MOFs with gaps in the Vis-NIR and high charge carrier mobility have been…
High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force Field (UFF), which are efficient but often fail to capture…
Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M3(C6X6)2(X=NH, O, S). Motivated by the…
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…
Covalent organic frameworks (COFs) have recently emerged as a new generation of porous polymers combining molecular functionality with the robustness and structural definition of crystalline solids. Drawing on the recent development of…
This study presents a detailed, open-source kinetic modelling computational framework for CO2 capture and utilisation using a newly formulated dual-function material (DFM) comprising 15 wt% Ni, 1 wt% Ru, and 10 wt% CaO supported on…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with…
Photocatalytic hydrogen (H2) production and carbon dioxide (CO2) conversion to methane (CH4) are considered promising solutions for reducing CO2 emissions. However, the development of highly active photocatalysts is essential to efficiently…
The successful synthesis of high entropy alloy (HEA) nanoparticles, a long-sought goal in materials science, opens a new frontier in materials science with applications across catalysis, electronics, structural alloys, and energetic…
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 functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M = Ti, Zr,…
Metal-Organic frameworks (MOFs) are promising candidates for advanced photocatalytically active materials. These porous crystalline compounds have large active surface areas and structural tunability and are thus highly competitive with…
Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…
Mofasa is an all-atom latent diffusion model with state-of-the-art performance for generating Metal-Organic Frameworks (MOFs). These are highly porous crystalline materials used to harvest water from desert air, capture carbon dioxide,…