Related papers: Polyurethane-Inspired CO2 Chemisorbent: Ab Initio …
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…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
CO adsorption on the Pt(111) surface is studied using first-principles methods. As found in a recent study [Feibelman, et al., J. Phys. Chem. B 105, 4018 (2001)], we find the preferred adsorption site within density functional theory to be…
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…
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…
Adsorption of carbon, nitrogen, and oxygen on the (111) surface of delta-Plutonium has been studied within the framework of density functional theory using the full-potential linear augmented plane wave plus local basis (FP-LAPW+lo) method.…
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…
Polyurethane (PU) is an ideal thermal insulation material due to its excellent thermal properties. The incorporation of Phase Change Materials (PCMs) capsules into Polyurethane (PU) has been shown to be effective in building envelopes. This…
Polyurethane (PU) possesses excellent thermal properties, making it an ideal material for thermal insulation. Incorporating Phase Change Materials (PCMs) capsules into Polyurethane (PU) has proven to be an effective strategy for enhancing…
The results of a study that helps understand the mechanisms of adsorption of polyelectrolytes on particles, using numerical simulation methods, specifically the one known as dissipative particle dynamics are reported here. The adsorption of…
Using density functional theory, we investigate the possible adsorption sites of CO molecules on the recently discovered Pt induced Ge nanowires on Ge(001). Calculated STM images are compared to experimental STM images to identify the…
Technical carbon dioxide removal through bioenergy with carbon capture or direct air capture plays a role in virtually all climate mitigation scenarios. Both of these technologies rely on the use of chemical solvents or sorbents in order to…
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…
Polyelectrolyte surfactant mixtures and their interactions with fluid interfaces are an important research field due to their use in technological applications. Most of the existing knowledge on these systems is based on models in which the…
Conventional approaches to the capture of CO_2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO_2 in equilibrium are often rejected as carbon-capture materials. Here we use a statistical…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
The targeted and efficient CO2 reduction remains an appealing option to capture CO2 from the atmosphere and transform it into value-added chemicals. The formation of methylene and subsequent dimerization to ethylene is one possible step in…
The adsorption and desorption of reactants and products from a solid surface is essential for achieving sustained surface chemical reactions. At a liquid-solid interface, these processes can involve the collective reorganization of…
By means of ab-initio calculations, we have investigated the chemisorption paroperties of ethanol onto segregating binary nanoalloys. We select nanostructures with icosahedral shape of 55 atoms with a Pt outermost layer over a M core with…
The energy absorption and impact attenuation of low density polyurea (PU) foams (140 - 220 kg/m3) is presented. The stress-strain behavior, energy absorption, cushioning efficiency, and energy return (resilience) are measured at a…