Isotherm parameter library and evaluation software for CO2 capture adsorbents

Ga, Seongbin; Lee, Sang‐Won; Kim, Jihan; Lee, Jay H.

doi:10.1016/j.compchemeng.2020.107105

“…The General Adsorbent Library and Evaluation (GALE) software by Ga et al was used to find a relation between sorbent capacity and heat of adsorption, further described in Example S1 . GALE provides Langmuir adsorption isotherm parameters for approximately 2000 different molecularly simulated metal–organic frameworks and zeolites.…”

Section: Resultsmentioning

confidence: 94%

“…The General Adsorbent Library and Evaluation (GALE) software by Ga et al was used to find a relation between sorbent capacity and heat of adsorption, further described in Example S1 . 41 GALE provides Langmuir adsorption isotherm parameters for approximately 2000 different molecularly simulated metal–organic frameworks and zeolites. The database was used to determine CO 2 affinities at adsorption and desorption conditions, and the affinities were related to uptake values using the Langmuir relationship.…”

Section: Resultsmentioning

confidence: 99%

Defining Targets for Adsorbent Material Performance to Enable Viable BECCS Processes

Holmes

¹

,

Lively

²

,

Park

³

2021

JACS Au

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Target properties of CO 2 capture adsorbents that would ensure economic viability of bioenergy with carbon capture and storage (BECCS) are defined. The key role of sorbent lifetime in the process cost is demonstrated, and an optimal heat of adsorption for BECCS is postulated through a balance of adsorbent–adsorbate affinity and regeneration energy demand. Using an exponential decay model of sorbent capacity increases the process cost and results in an optimum sorbent lifetime. To ensure a levelized cost of carbon below $100/tonne-CO 2 , adsorbents should be designed to have working capacities above 0.75 mol/kg, lifetimes over 2 years, heats of adsorption of approximately −40 kJ/mol, and exponential degradation decay constants below 5 × 10 –6 cycle –1 (equivalent to a half-life of 1.3 years). Our model predicts a BECCS process cost of $65/t-CO 2 can be achieved with a degradation-resistant adsorbent, $40/kg sorbent cost, 2.0 mol/kg working capacity, −40 kJ/mol heat of adsorption, and at least a 2 year lifetime.

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“…1,2 Because of these advantages, the adsorption processes have been used in many industries, which include air separation, 3,4 light hydrocarbon processing, 5,6 and hydrogen production from coke oven gas, 7 fuel gas, 8,9 or syngas. 9–11 Moreover, many studies about sustainability adopt the adsorption processes such as CO 2 capture, 12,13 biogas upgrading, 14,15 and green hydrogen production from the sustainable energy. 16–18…”

Section: Introductionmentioning

confidence: 99%

“…1,2 Because of these advantages, the adsorption processes have been used in many industries, which include air separation, 3,4 light hydrocarbon processing, 5,6 and hydrogen production from coke oven gas, 7 fuel gas, 8,9 or syngas. [9][10][11] Moreover, many studies about sustainability adopt the adsorption processes such as CO 2 capture, 12,13 biogas upgrading, 14,15 and green hydrogen production from the sustainable energy. [16][17][18] The performance of adsorption processes is largely dictated by the selection of adsorbent materials, and more specifically, the adsorption equilibrium properties that these materials have.…”

Section: Introductionmentioning

confidence: 99%

Recent advances in software tools for adsorption science and engineering

Ga

¹

,

Chung

²

2022

Mol. Syst. Des. Eng.

Self Cite

3

0

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“…They assessed hypothetical variations of the material with different step pressures and enthalpies to optimize the performance. Ga et al [10] developed an evaluation software tool coupling a sorbent library based on molecular simulations with shortcut performance evaluation for idealized VSA and PSA PCC processes.…”

Section: Introductionmentioning

confidence: 99%

Synergistic material and process development: Application of a metal-organic framework, Cu-TDPAT, in single-cycle hydrogen purification and CO2 capture from synthesis gas

Asgari

¹

,

Streb

²

,

Spek

³

et al. 2021

Chemical Engineering Journal

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We employ a synergistic material and process development strategy to improve the performance of a single-cycle vacuum pressure swing adsorption (VPSA) process for the hydrogen purification and the CO 2 separation from reforming-based hydrogen synthesis. Based on process-informed adsorbent selection criteria, including high CO 2 cyclic capacity and selective uptake of impurities like CO, N 2 , and CH 4 over H 2 , a metal organic framework (MOF), Cu-TDPAT, is selected. First, adsorption isotherms of CO 2 , CO, CH 4 , N 2 and H 2 are measured. Subsequently, a column model is used for optimization-based analysis of the VPSA cycle with Cu-TDPAT as the adsorbent to assess both the separation performance, and the process performance in terms of energy consumption and productivity. The adsorption characteristics of Cu-TDPAT require an adaptation of the original VPSA process to increase the CO 2 separation performance of the process. After this adaptation, Cu-TDPAT clearly outperforms the benchmark material, zeolite 13X, in several metrics including higher H 2 purities and recoveries and fewer columns needed for a continuous separation process. Most importantly, Cu-TDPAT offers a two-fold improvement in CO 2 productivities when compared to zeolite 13X, thus substantially decreasing the bed size required to achieve the same throughput. However, zeolite 13X remains the better adsorbent for reaching high CO 2 purities and recoveries due to its higher selectivity for CO 2 over all other components in the gas stream, which leads to an overall lower energy consumption. The obtained results show that the final performance strongly depends on an interplay of various factors related to both material and process. Hence, an integrated process and material design approach should be the new paradigm for developing novel gas separation processes.

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Isotherm parameter library and evaluation software for CO2 capture adsorbents

Cited by 11 publications

References 40 publications

Defining Targets for Adsorbent Material Performance to Enable Viable BECCS Processes

Defining Targets for Adsorbent Material Performance to Enable Viable BECCS Processes

Recent advances in software tools for adsorption science and engineering

Synergistic material and process development: Application of a metal-organic framework, Cu-TDPAT, in single-cycle hydrogen purification and CO2 capture from synthesis gas

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