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High entropy oxides (HEO) hold the potential to revolutionize the conventional material paradigms by leveraging high order of chemical disorder that induces highly desirable exotic phases for advanced applications. Here, we devise a…
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as CO2 adsorbents. Recent research focuses on modifying…
The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…
Mn-doped \b{eta}-Ga2O3 (GMO) films with room-temperature ferromagnetism (RTFM) are synthesized by polymer-assisted deposition and the effects of annealing atmosphere (air or pure O2 gas) on their structures and physical properties are…
Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction…
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…
Wide band gap materials are particularly relevant at high temperatures. The band gap shrinkage at higher temperatures prevents device applications with narrow band gap semiconductors. Considering $\alpha$-phase strontium cyanurate as a…
Controlling the transport of thermal energy is key to most applications of metal-organic frameworks. Analyzing the evolution of the effective local temperature, the interfaces between the metal nodes and the organic linkers are identified…
This work proposes an effective thermal activation method with low technical effort for industrially produced titanium-iron-manganese powders (TiFeMn) for hydrogen storage. In this context, the influence of temperature and particle size of…
Ten high resolution Fourier transform spectra of the pentad region near 3.3 {\mu}m of methane diluted in carbon dioxide at total pressures up to 800 hPa have been recorded at 296.5(5) K. Including a high resolution spectrum of pure methane…
Optimal mechanical impact absorbers are reusable and exhibit high specific energy absorption. The forced intrusion of liquid water in hydrophobic nanoporous materials, such as zeolitic imidazolate frameworks (ZIFs), presents an attractive…
The adsorption properties of free base 5,10,15,20-tetrakis(p-cyanophenyl)porphyrin (2H-TCNPP) on thin films of rock salt (rs) CoO(100) on Au(111) was studied in ultra-high vacuum by a combination of low-temperature scanning tunneling…
We report an experimental study of the bimagnetic nanocomposites CoFe2/CoFe2O4.The precursor material, CoFe2O4 was prepared using the conventional stoichiometric combustion method. The nanocomposite CoFe2/CoFe2O4 was obtained by total…
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this…
In this article, our recent progresses about the effects of atomic substitution, magnetic field and temperature on the magnetic and magnetocaloric properties of the LaFe13-xAlx compounds are reviewed. With the increase of aluminum content,…
In recent years, a significant number of oxygen-bearing complex organic molecules (COMs) have been detected in the gas phase of cold dark clouds such as TMC-1. The formation of these COMs cannot be explained by diffusive mechanisms on…
The ability to partially oxidize methane at low temperatures and pressures would have important environmental and economic applications. Although methane oxidation on gold nanoparticles has been observed experimentally, our density…
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
Separating C6 cyclic hydrocarbons, specifically benzene and cyclohexane, presents a significant industrial challenge due to their similar physicochemical properties. We conducted Monte Carlo simulations in the Grand-Canonical ensemble to…
Mg2NiH4 is a promising hydrogen storage material with fast (de)hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by…