Related papers: Selective gas capture via kinetic trapping
Nano-materials, such as metal-organic frameworks, have been considered to capture CO$_2$. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures.…
Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, is therefore of paramount importance. This work unveils…
Cooperative adsorption of gases by porous frameworks permits more efficient uptake and removal than does the more usual non-cooperative (Langmuir-type) adsorption. Cooperativity, signaled by a step-like isotherm, is usually attributed to a…
Recent air pollution issues have raised significant attention to develop efficient air filters, and one of the most promising candidates is that enabled by nanofibers. We explore here selective molecular capture mechanism for volatile…
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…
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…
Addressing climate change calls for action to control CO$_2$ pollution. Direct air and ocean capture offer a solution to this challenge. Making carbon capture competitive with alternatives, such as forestation and mineralisation, requires…
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…
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…
A mathematical model of the process of carbon capture in a packed column by adsorption is developed and analysed. First a detailed study is made of the governing equations. Due to the complexity of the internal geometry it is standard…
Pillared Graphene Frameworks are a novel class of microporous materials made by graphene sheets separated by organic spacers. One of their main features is that the pillar type and density can be chosen to tune the material properties. In…
CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…
Direct air capture of Carbon Dioxide is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. In DAC, the filter material is designed to specifically bind CO2 molecules. Hence a high-capacity…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
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…
Anthropogenic activities have led to a substantial increase in carbon dioxide (CO2), a greenhouse gas (GHG), contributing to heightened concerns of global warming. In the last decade alone CO2 emissions increased by 2.0 ppm/yr. globally. In…
Metal-organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks.…
A first-order analysis concludes it is feasible to store the carbon needed to meet the Paris targets in structural materials and use less energy and at a lower cost than our use of extractive materials, steel, aluminum, and concrete.…
Metal-organic framework (MOFs) are nanoporous materials that could be used to capture carbon dioxide from the exhaust gas of fossil fuel power plants to mitigate climate change. In this work, we design and train a message passing neural…
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…