Web进行了从头算分子动力学 (aimd) 以研究客体分子在 sifsix-2-cu-i 孔中的分布。 最后,进行密度泛函理论 (DFT) 计算以预测 MOF 和客体分子之间的电荷转移。 结果显示SIFSIX-2-Cu-i 中有两个 H 2或 N 2结合位点N 2相对于 H 2具有相对较高的热力学吸附选择性已在 WebJun 28, 2024 · Whereas the phase transformation of SIFSIX-1-Cu was found to be irreversible, SIFSIX-3-Ni could be regenerated by heating and can therefore be recycled. In contrast, SIFSIX-2-Cu-i, which is isostructural with SIFSIX-14-Cu-i, exhibited a type V isotherm and no phase change. SIFSIX-2-Cu-i was observed to retain both structure and …
Hybrid ultramicroporous materials (HUMs) with ... - Semantic …
WebIn 2014, Eddaoudi and coworkers reported that another HUM variant, SIFSIX-3-Cu [164], exhibits CO 2 uptake capacity of 1.24 mmol g 21 at 400 ppm and 298K, a new benchmark … WebWe performed molecular dynamics simulations to study the performance of a pristine carbon nitride (C 2 N) membrane for separation of CO 2 /CH 4 gas mixture. The influences of system temperature (298, 323, and 348 K), applied pressure difference (up to 2000 kPa), and feed composition on the CO 2 /CH 4 separation were also explored. The permselectivity of … bisphosphonates jaw bone
CO2 sponge from plasma enhanced seeded growth of metal …
WebApr 5, 2024 · The sorption performances of these two materials were compared with those of three existing isostructural HUMs including the current benchmark, SIFSIX-14-Cu-i. Our results reveal that, whereas all five materials exhibit an excellent separation performance, small increases in the pore size from larger anions such as TIFSIX and NbOFFIVE more … WebJan 4, 2024 · The roles of CO and CO2 in Cu-catalyzed methanol synthesis from syngas were evaluated in experiments with gas switching between CO/H2 and CO2/H2 feeds and between a CO2/CO/H2 feed and a corresponding CO-free CO2/inert/H2 feed. Switching between CO/Ar/H2 (3/29/68) and CO2/N2/H2 (3/29/68) for Cu/Al2O3 showed that the rate … WebJun 19, 2024 · SIFSIX-1-Cu, SIFSIX-3-Ni, and SIFSIX-14-Cu-i were observed to exhibit negative water vapor adsorption at ca. 40-50% relative humidity (RH). The negative adsorption is attributed to a water-induced phase transformation from a porous pcu topology to nonporous sql and sql-c* topologies. Whereas the phase transformation of … bisphosphonates macmillan