Related papers: Selective gas capture via kinetic trapping
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
Understanding how gas mixtures diffuse and distribute within porous frameworks is central to designing advanced separation and storage materials. Here, we investigate the transport and spatial distribution of binary gas mixtures in a porous…
We consider Coulomb gas models for which the empirical measure typically concentrates, when the number of particles becomes large, on an equilibrium measure minimizing an electrostatic energy. We study the behavior when the gas is…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…
Direct air capture (DAC) of carbon dioxide is a promising method for mitigating climate change. Solid sorbents, such as metal-organic frameworks, are currently being tested for DAC application. However, their potential for deployment at…
We perform a series of repeated CO2 injections in a room-scale physical model of a faulted geological cross-section. Relevant parameters for subsurface carbon sequestration, including multiphase flows, capillary CO2 trapping, dissolution,…
The mixing of two different gases is one of the most common natural phenomena, with applications ranging from CO$_2$ capture to water purification. Traditionally, mixing is analyzed in the context of local thermal equilibrium, where systems…
Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
Amorphous ice has long been invoked as a means for trapping extreme volatiles into solids, explaining the abundances of these species in comets and planetary atmospheres. Experiments have shown that such trapping is possible and have been…
The use of the osmotic thermodynamic model, combined with a series of methane and carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding some new light on the fascinating phase behavior of flexible…
Model calculations are presented which predict whether or not an arbitrary gas experiences significant absorption within carbon nanotubes and/or bundles of nanotubes. The potentials used in these calculations assume a conventional form,…
An efficient compositional framework is developed for simulation of CO2 storage in saline aquifers during a full-cycle injection, migration and post-migration processes. Essential trapping mechanisms, including structural, dissolution, and…
Metal-organic frameworks (MOFs) are highly promising for carbon capture, yet navigating their vast design space remains challenging. Recent deep generative models enable de novo MOF design but primarily act as feed-forward structure…
Over the past decade, climate change has become an increasing problem with one of the major contributing factors being carbon dioxide (CO2) emissions; almost 51% of total US carbon emissions are from factories. Current materials used in CO2…
CO2/CH4 separation using ionic liquids (ILs) encapsulated metal-organic frameworks (MOFs), especially ZIF-8, has shown promise as a new technique for separating CO2 from CH4. However, the mechanisms behind the high CO2/CH4 selectivity of…
Commercially available gases contain residual impurities leading to a background oxygen partial pressure of typically several 10^{-6} bar, independent of temperature. This oxygen partial pressure is inappropriate for the growth of some…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
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)…