2026-04-14T02:53:54Zhttps://recercat.cat/oai/request
oai:recercat.cat:2072/4890692026-01-12T10:42:05Zcom_2072_300912com_2072_4427col_2072_301309
RECERCAT author Gooijer, S. author Capelo-Avilés, S. author Sharma, S. author Giancola, S. author Galán-Mascarós, J. R. author Vlugt, T. J. H. author Dubbeldam, D. author Vicent-Luna, J. M. author Calero, S. 2026-01-09T14:14:40Z 2026-01-09T14:14:40Z 2025-04-29 http://hdl.handle.net/2072/489069 https://doi.org/10.1039/D5TA01362C Experimental screening of Metal Organic Frameworks (MOFs) for separation applications can be costly and time-consuming. Computational methods can provide many benefits in this process, as expensive compounds and a wide range of operating conditions can be tested while crucial mechanistic insights are gained. TAMOF-1, a recently developed MOF, stands out for its exceptional stability, robustness and cost-effective synthesis. Its good CO2 uptake capacity makes it a promising agent for flue gas separation applications. In this work, we combine experiments with simulations at the atomistic and numerical level to investigate the adsorption and separation of CO2 and N2. Using Monte Carlo simulations, we accurately reproduce experimental adsorption isotherms and elucidate the adsorption mechanisms. TAMOF-1 effectively separates CO2 from N2 because of preferential binding sites near Cu2+ atoms. To assess separation performance in equilibrium at different conditions along the entire isotherm pressure range, adsorbed mole fractions, selectivities, and the trade-off between selectivity and uptake (TSN) are calculated. The dynamic separation performance is assessed by breakthrough experiments and numerical simulations, demonstrating efficient dynamic separation of CO2 and N2, with CO2 being retained in the column. eng Attribution 4.0 International TAMOF-1 for capture and separation of the main flue gas components info:eu-repo/semantics/article URL https://recercat.cat/bitstream/2072/489069/1/d5ta01362c.pdf File MD5 91c849e8abb8bd0418fd4a6f15ef6f28 7019031 application/pdf d5ta01362c.pdf URL https://recercat.cat/bitstream/2072/489069/3/d5ta01362c.pdf.txt File MD5 78f33b38d8577de0613db34653340b2f 60314 text/plain d5ta01362c.pdf.txt