Towards a Robust Evaluation of Nanoporous Materials for Carbon Capture Applications

Moubarak, Elias; Moosavi, Seyed Mohamad; Charalambous, Charithea; García, Susana; Smit, Berend

doi:10.2139/ssrn.4150348

Cited by 4 publications

(7 citation statements)

References 35 publications

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“…[18][19][20] There are numerous existing materials and millions of hypothetical ones that can be generated in silico to be explored for DAC applications. [108][109][110][111][112] Their properties (e.g., density, solubility, permeability, volatility, viscosity, porosity, heat of absorption, heat of adsorption, thermal conductivity) cover a broad design space, making their exploration challenging (#1). Further materials research could help reduce the energy consumption or increase CO 2 removal efficiency (#2).…”

Section: Methodsmentioning

confidence: 99%

“…Studies have shown that a lack of such a harmonization can lead to expensive delays in identifying optimally tailored materials. [108][109][110][111][112]114 Also, no framework exists for advising on optimal material and process characteristics needed catalyze large-scale implementation of DAC. This obstacle is observed among all DAC techniques, even those currently at higher TRL.…”

Section: Process Designmentioning

confidence: 99%

See 1 more Smart Citation

A Roadmap for Achieving Scalable, Safe, and Low-cost Direct Air Carbon Capture and Storage

Küng¹,

Aeschlimann

Charalambous

et al. 2023

Preprint

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Direct air carbon capture and storage (DACCS) involves a set of approaches for capturing CO2 directly from the air and its subsequent long-term storage. DACCS is at an early stage of technical development and currently faces a variety of challenges, including high cost and energy requirements. Building on publicly available data, this paper provides: (i) an overview and classification of DACCS systems, (ii) a harmonization of technical and economic performance of direct air capture technologies, (iii) a comprehensive list of technical- and infrastructure-based obstacles to scaling DACCS systems, and (iv) a roadmap and list of priority initiatives for research, development, demonstration, and deployment of DACCS. Our intent is to drive progress against high-impact priority actions, with a focus on accelerating research, development, and deployment of safe, scalable, and low cost DACCS as a component of the broader carbon dioxide removal portfolio.

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Section: Methodsmentioning

confidence: 99%

Section: Process Designmentioning

confidence: 99%

A Roadmap for Achieving Scalable, Safe, and Low-cost Direct Air Carbon Capture and Storage

Küng¹,

Aeschlimann

Charalambous

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…Therefore, we have developed a workflow that gives us the optimal IAST predictions without having to fit the data. This workflow is based on the PyIAST program developed by Simon et al [21] and is described in detail by Moubarak et al [22]. From a process simulation point of view, predicting mixture isotherms using IAST requires more CPU time compared to using an analytical expression, such as DSL isotherms.…”

Section: The Power Of An Integrated Platform For Materials Discoverymentioning

confidence: 99%

Section: The Power Of An Integrated Platform For Materials Discoverymentioning

confidence: 99%

How to Decarbonize Our Energy Systems: Process‐Informed Design of New Materials for Carbon Capture

García

Smit

2023

Chemie Ingenieur Technik

Self Cite

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Decarbonisation from a variety of industrial and power emission sectors highlights a marked need for capture technologies that can be optimized for different CO 2 sources and integrated into an equally diverse range of applications of captured CO 2 as a feedstock. Some capture technologies are already operated at an industrial scale but may not be optimal for all required applications. Advanced tailored sorbent-based technologies allow flexible operation and reduced costs as they offer higher capture capacities and significantly lower energy penalties than the state-of-the-art systems. To accelerate the discovery, development, and deployment of novel advanced materials, it is critically important that efforts between experimentalists, theoreticians, and process engineers are coordinated. The PrISMa project addresses this challenge by integrating materials design with process design and environmental considerations to allow for tailor-making carbon capture solutions optimally tuned for local sources and sinks. In this article, we highlight some of the recent results obtained with the PrISMa platform.

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“…All the details of the simulations (input files, structures, pure component isotherms, and mixture simulations) can be found on the Materials Cloud. 38…”

Section: Supporting Information Availablementioning

confidence: 99%

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Moubarak

Moosavi

Charalambous³

et al. 2023

Preprint

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To rank the performance of materials for a given carbon capture process, we rely on pure component isotherms from which we predict the mixture isotherms. For screening a large number of materials we also increasingly rely on isotherms predicted from molecular simulations. In particular, for such screening studies, it is important that the procedures to generate the data are accurate, reliable, and robust. In this work, we develop an efficient and automated workflow for a meticulous sampling of pure component isotherms. The workflow was tested on a set of metal-organic frameworks (MOFs) and proved to be reliable given different guest molecules. We show that the coupling of our workflow with the Clausius-Clapeyron relation saves CPU time, yet enables us to accurately predict pure component isotherms at the temperatures of interest, starting from a reference isotherm at a given temperature. We also show that one can accurately predict the CO2 and N2 mixture isotherms using Ideal Adsorbed Solution Theory (IAST). In particular, we show that IAST is a more reliable numerical tool to predict binary adsorption uptakes for a range of pressures, temperatures, and compositions, as it does not rely on the fitting of experimental data, which typically needs to be done with analytical models such as dual-site Langmuir (DSL). This makes IAST a more suitable and general technique to bridge the gap between adsorption (raw) data and process modelling. To demonstrate this point, we show that the ranking of materials, for a standard 3-step Temperature Swing Adsorption (TSA) process, can be significantly different depending on the thermodynamic method used to predict binary adsorption data. We show that for the design of processes that capture CO2 from low concentration (0.4%) streams, the commonly used methodology to predict mixture isotherms incorrectly assigns up to 33% of the materials as top-performing.

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Towards a Robust Evaluation of Nanoporous Materials for Carbon Capture Applications

Cited by 4 publications

References 35 publications

A Roadmap for Achieving Scalable, Safe, and Low-cost Direct Air Carbon Capture and Storage

A Roadmap for Achieving Scalable, Safe, and Low-cost Direct Air Carbon Capture and Storage

How to Decarbonize Our Energy Systems: Process‐Informed Design of New Materials for Carbon Capture

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

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