Related papers: Carbon Capture from wet vapors
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water…
During the design of fixed bed adsorbers, it is vital to understand the dynamic adsorption properties of the system. Because temperature is one of the most important factors affecting adsorbent performance, such that the dynamic adsorption…
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…
A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with…
Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis of idealized structural models where real structure effects such as defects and disorder are absent. For covalent organic frameworks (COFs)…
The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a…
Nanocomposites comprising of high surface area adsorption materials and nanosized transition metals have emerged as a promising strategy for hydrogen storage application due to their inherent ability to store atomic and molecular forms of…
Understanding the phase behaviors of nanoconfined water has driven notable research interests recently. In this work, we examine the structures and thermodynamics of water encapsulated under a graphene cover. We find layered water…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
A dielectric multilayer platform has been investigated as a foundation for two-dimensional optics. In this paper, we present, to the best of our knowledge, the first experimental demonstration of absorption of Bloch surface waves in the…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
The rise in atmospheric carbon dioxide (CO2) levels has led to urgent calls for effective carbon capture methods, with direct air capture (DAC) emerging as a promising solution. This study focuses on the structural characterization of…
We present a study on the kinetics of oxygen adsorption and desorption from single-wall carbon nanotube (SWNT) and highly oriented pyrolytic graphite (HOPG) samples. Thermal desorption spectra for SWNT samples show a broad desorption…
Direct air capture (DAC) of carbon dioxide is a critical technology for mitigating climate change, but current materials face limitations in efficiency and scalability. We discover novel DAC materials using a combined machine learning (ML)…
We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in a step-shaped adsorption isotherm. We first show how the…
We give the results of density functional calculations for graphene with a widely varying fluorine adsorptions. We give a systematic analysis of the adsorption energies, lattice constants, bulk modulus, bandgap openings, and magnetic…
Due the alarming rate of climate change, the implementation of efficient CO$_2$ capture has become crucial. This project aims to create an algorithm that predicts the uptake of CO$_2$ adsorbing Metal-Organic Frameworks (MOFs) by using…
Hydrogen adsorption on graphene-supported metal clusters has brought much controversy due to the complex nature of the bonding between hydrogen and metal clusters. The bond types of hydrogen and graphene-supported Ti clusters are…