Related papers: Intrinsic Direct Air Capture
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…
Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…
Using high-throughput screening coupled with state-of-the-art van der Waals density functional theory, we investigate the adsorption properties of four important molecules, H_2, CO_2, CH_4, and H_2O in MOF-74-M with M = Be, Mg, Al, Ca, Sc,…
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…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…
Semiconductors with $\mathcal{O}(\text{meV})$ band gaps have been shown to be promising targets to search for sub-MeV mass dark matter (DM). In this paper we focus on a class of materials where such narrow band gaps arise naturally as a…
The aim of this work is to study heat pump cycles, using CO 2 based mixtures as working fluids. Since adding other chemicals to CO 2 moves the critical point and generally equilibrium lines, it is expected that lower operating pressures as…
We present a method for the measurement of small optical absorption coefficients. The method exploits the deformation of cavity Airy peaks that occur if the cavity contains an absorbing material with a non-zero thermo-refractive coefficient…
We propose a theoretical approach for predicting thermodynamics and kinetics of guest molecules in nanoporous materials. This statistical mechanical-based method requires a minimal set of physical parameters that may originate from…
We use UV measurements of interstellar CO towards nearby stars to calculate the density in the diffuse molecular clouds containing the molecules responsible for the observed absorption. Chemical models and recent calculations of the…
The increasing CO2 level is a critical concern and suitable materials are needed to capture such gases from the environment. While experimental and conventional computational methods are useful in finding such materials, they are usually…
We develop a mathematical model for adsorption based on averaging the flow around, and diffusion inside, adsorbent particles in a column. The model involves three coupled partial differential equations for the contaminant concentration both…
Understanding the similarities and differences of the long term impact of different carbon dioxide removal (CDR) techniques is essential in determining the most effective and sustainable strategies to mitigate climate change. In particular,…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
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 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…
Metal organic frameworks are nano porous adsorbents of relevance to gas separation and catalysis, and O2 separation from air is essential to diverse industrial applications. A metal organic framework Fe2(DOBDC), also known as a MOF74, can…
A popular absorbing structure, often referred to as Perfect Metamaterial Absorber, comprising metallic periodic pattern over a thin low-loss grounded substrate is studied by resorting to an efficient transmission line model. This approach…
We report on experiments of perfect absorption for surface gravity waves impinging a wall structured by a subwavelength resonator. By tuning the geometry of the resonator, a balance is achieved between the radiation damping and the…