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2. Guidelines for Techno-Economic Analysis of Adsorption Processes

Author

Danaci, D, Webley, PA, Petit, C, Danaci, D, Webley, PA, and Petit, C

Abstract

Techno-economic analyses (TEAs) of CO2 capture technologies have risen in popularity, due to growing interest in meeting CO2 emissions reduction targets. Adsorption processes are one of the technologies proposed for CO2 capture, and although difficult, standardization of TEAs for adsorption should be attempted. The reason is that TEAs are often referred to as input data to other forms of modeling, to guide policy, and to act as summaries for those unfamiliar with adsorption processes. Herein, we discuss the aspects that should be considered when conducting TEAs for CO2 adsorption processes, and we present the implications of choices made at the TEA stage and offer guidance on best practice. our aim is to make TEAs of adsorption processes widely accessible to the adsorption community, and more generally to communities engaged in the evaluation of CCS technologies.

Published
2021

7. Adsorption of CO2, N2, and CH4 in Cs-exchanged chabazite: a combination of van der Waals density functional theory calculations and experiment study.

Author

Shang J, Li G, Singh R, Xiao P, Danaci D, Liu JZ, and Webley PA

Abstract

The crucial role of dispersion force in correctly describing the adsorption of some typical small-size gas molecules (e.g., CO2, N2, and CH4) in ion-exchanged chabazites has been investigated at different levels of theory, including the standard density functional theory calculation using the Perdew, Burke, and Ernzerhof (PBE) exchange-correlation functional and van der Waals density functional theory (vdWDFT) calculations using different exchange-correlation models - vdW_DF2, optB86b, optB88, and optPBE. Our results show that the usage of different vdWDFT functionals does not significantly change the adsorption configuration or the profile of static charge rearrangement of the gas-chabazite complexes, in comparison with the results obtained using the PBE. The calculated values of adsorption enthalpy using different functionals are compared with our experimental results. We conclude that the incorporation of dispersion interaction is imperative to correctly predict the trend of adsorption enthalpy values, in terms of different gas molecules and Cs(+) cation densities in the adsorbents, even though the absolute values of adsorption enthalpy are overestimated by approximate 10 kJ/mol compared with experiments.

Published
2014
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