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Harnessing Porous Materials for Efficient Gas Capture: A Computational Exploration of Structure, Function, and Workflow Automation

Related concepts (32)
Metal–organic framework
Metal–organic frameworks (MOFs) are a class of compounds consisting of metal clusters (also known as SBUs) coordinated to organic ligands to form one-, two-, or three-dimensional structures. The organic ligands included are sometimes referred to as "struts" or "linkers", one example being 1,4-benzenedicarboxylic acid (BDC). More formally, a metal–organic framework is an organic-inorganic porous extended structure. An extended structure is a structure whose sub-units occur in a constant ratio and are arranged in a repeating pattern.
Bioenergy with carbon capture and storage
Bioenergy with carbon capture and storage (BECCS) is the process of extracting bioenergy from biomass and capturing and storing the carbon, thereby removing it from the atmosphere. BECCS can be a "negative emissions technology" (NET). The carbon in the biomass comes from the greenhouse gas carbon dioxide (CO2) which is extracted from the atmosphere by the biomass when it grows. Energy ("bioenergy") is extracted in useful forms (electricity, heat, biofuels, etc.
Covalent organic framework
Covalent organic frameworks (COFs) are a class of materials that form two- or three-dimensional structures through reactions between organic precursors resulting in strong, covalent bonds to afford porous, stable, and crystalline materials. COFs emerged as a field from the overarching domain of organic materials as researchers optimized both synthetic control and precursor selection.
Carbon capture and storage
Carbon capture and storage (CCS) is a process in which a relatively pure stream of carbon dioxide (CO2) from industrial sources is separated, treated and transported to a long-term storage location. For example, the carbon dioxide stream that is to be captured can result from burning fossil fuels or biomass. Usually the CO2 is captured from large point sources, such as a chemical plant or biomass plant, and then stored in an underground geological formation. The aim is to reduce greenhouse gas emissions and thus mitigate climate change.
Carbon sequestration
Carbon sequestration (or carbon storage) is the process of storing carbon in a carbon pool. Carbon sequestration is a naturally occurring process but it can also be enhanced or achieved with technology, for example within carbon capture and storage projects. There are two main types of carbon sequestration: geologic and biologic (also called biosequestration). Carbon dioxide (CO2) is naturally captured from the atmosphere through biological, chemical, and physical processes.
Carbon farming
Carbon farming is a name for a variety of agricultural methods aimed at sequestering atmospheric carbon into the soil and in crop roots, wood and leaves. The aim of carbon farming is to increase the rate at which carbon is sequestered into soil and plant material with the goal of creating a net loss of carbon from the atmosphere. Increasing a soil's organic matter content can aid plant growth, increase total carbon content, improve soil water retention capacity and reduce fertilizer use.
Carbon sink
A carbon sink is anything, natural or otherwise, that accumulates and stores some carbon-containing chemical compound for an indefinite period and thereby removes carbon dioxide () from the atmosphere. These sinks form an important part of the natural carbon cycle. An overarching term is carbon pool, which is all the places where carbon can be (the atmosphere, oceans, soil, plants, and so forth). A carbon sink is a type of carbon pool that has the capability to take up more carbon from the atmosphere than it releases.
Carbon dioxide removal
Carbon dioxide removal (CDR), also known as carbon removal, greenhouse gas removal (GGR) or negative emissions, is a process in which carbon dioxide gas () is removed from the atmosphere by deliberate human activities and durably stored in geological, terrestrial, or ocean reservoirs, or in products. In the context of net zero greenhouse gas emissions targets, CDR is increasingly integrated into climate policy, as an element of climate change mitigation strategies.
Direct air capture
Direct air capture (DAC) is the use of chemical or physical processes to extract carbon dioxide directly from the ambient air. If the extracted is then sequestered in safe long-term storage (called direct air carbon capture and sequestration (DACCS)), the overall process will achieve carbon dioxide removal and be a "negative emissions technology" (NET). As of 2022, DAC has yet to become profitable because the cost of using DAC to sequester carbon dioxide is several times the carbon price.
Open science
Open science is the movement to make scientific research (including publications, data, physical samples, and software) and its dissemination accessible to all levels of society, amateur or professional. Open science is transparent and accessible knowledge that is shared and developed through collaborative networks. It encompasses practices such as publishing open research, campaigning for open access, encouraging scientists to practice open-notebook science (such as openly sharing data and code), broader dissemination and engagement in science and generally making it easier to publish, access and communicate scientific knowledge.

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