Related papers: Carbon Capture from wet vapors
We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
In this work, we measured the absorption by CO2+H2O mixtures from 2400 to 2600 cm-1 which corresponds to the spectral region beyond the nu3 band head of CO2. Transmission spectra of CO2 mixed with water vapor were recorded with a…
The physical mechanism of CO2 trapping in porous media by capillary trapping (pore scale) incorporates a number of related processes, i.e. residual trapping, trapping due to hysteresis of the relative permeability, and trapping due to…
We investigated the behavior of H$_2$, main constituent of the gas phase in dense clouds, after collision with amorphous solid water (ASW) surfaces, one of the most abundant chemical species of interstellar ices. We developed a general…
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…
There is accumulating evidence for the presence of complex molecules, including carbon-bearing and organic molecules, in the interstellar medium. Much of this evidence comes to us from studies of chemical composition, photo- and…
Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions - from incomplete to complete…
Porous nanocarbon materials are seen as potential excellent materials for hydrogen storage due to their high surface area, excellent cycling stability and favorable kinetics. This study employs Density Functional Theory (DFT) simulations to…
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…
We investigate the adsorption of chlorine on the Cu(111) surface with full potential all-electron density functional calculations. Chlorine adsorption at the fcc hollow sites is slightly preferred over that at the hcp hollow. The adsorption…
A high temperature for some catalytic reactions like synthesis of large area and high quality graphene is required. The mentioned graphene can be obtained by a chemical vapour deposition (CVD) process on copper foil at 800 1000. Here, we…
We report on hydrogen adsorption and desorption on titanium-covered graphene in order to test theoretical proposals to use of graphene functionalized with metal atoms for hydrogen storage. At room temperature titanium islands grow with an…
The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of…
The energy absorption on nanometer scale is vital for many bio and chemical systems. We report here that a two times amplification in absorption efficiency can be achieved by water molecules confined in carbon nanotubes with small radius,…
We report compressive mechanical response of graphene foams (GFs) and the thermal resistance ($R_{TIM}$) between copper (Cu) and GFs, where GFs were prepared by the chemical vapor deposition (CVD) method. We observe that Young's modulus…
Graphene has attracted a lot of research interests due to its exotic properties and a wide spectrum of potential applications. Chemical vapor deposition (CVD) from gaseous hydrocarbon sources has shown great promises for large-scale…
The building climate industry and its influence on energy consumption have consequences on the environment due to the emission of greenhouse gasses. Improving the efficiency of this sector is essential to reduce the effect on climate…
We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…
Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp$^{2}$-bonded carbon is of overwhelming interest. However, these systems are…
Carbon dioxide is one of the major contributors to the radiative forcing, increasing both the temperature and the humidity of Earth's atmosphere. If the stellar irradiance increases and water becomes abundant in the stratosphere of an…