Metal–Organic Frameworks for Oxygen Storage

Abstract

We present a systematic study of metal-organic frameworks (MOFs) for the storage of oxygen. The study starts with grand canonical Monte Carlo simulations on a suite of 10,000 MOFs for the adsorption of oxygen. From these data, the MOFs were down selected to the prime candidates of HKUST-1 (Cu-BTC) and NU-125, both with coordinatively unsaturated Cu sites. Oxygen isotherms up to 30 bar were measured at multiple temperatures to determine the isosteric heat of adsorption for oxygen on each MOF by fitting to a Toth isotherm model. High pressure (up to 140 bar) oxygen isotherms were measured for HKUST-1 and NU-125 to determine the working capacity of each MOF. Compared to the zeolite NaX and Norit activated carbon, NU-125 has an increased excess capacity for oxygen of 237% and 98%, respectively. These materials could ultimately prove useful for oxygen storage in medical, military, and aerospace applications.

Enhanced O2 Selectivity versus N2 by Partial Metal Substitution in Cu-BTC

“…These findings correlate well with previous GCMC simulations which show that both N 2 and O 2 adsorb preferentially in the octahedral cages in Cu-BTC, not at the coordinatively unsaturated metal sites. 31 36 both containing accessible Cu-metal sites. Although that study was conducted at higher pressures, no direct interactions between the O 2 gas and metal centers were observed in that case either.…”

One Step Backward Is Two Steps Forward: Enhancing the Hydrolysis Rate of UiO-66 by Decreasing [OH–]

“…[1][2][3] Owing to the tunability of the organic linkers and the wide range of coordination geometry observed across the metals in the periodic table, MOFs are potentially interesting for a wide range of applications such as, but not limited to, gas-storage, chemical separations, sensing, and catalysis. [4][5][6][7][8][9][10][11][12][13][14][15][16][17] An area of MOF catalysis of particular interest to us is the hydrolysis of phosphate-based nerve agents (e.g., Sarin, VX, GD, and Soman) and their simulants such as methylparaoxon ( Figure 1). [18][19][20][21][22][23] The mode of action of these compounds is inhibition of acetylcholinesterase, a hydrolase used to terminate transmission of the neurotransmitter acetylcholine and thereby control muscle response.…”

Microporous metal–organic framework with dual functionalities for highly efficient removal of acetylene from ethylene/acetylene mixtures

“…This is because the pores within microporous MOFs can be straightforwardly and rationally tuned to enforce their size selective sieving effects while their pore surfaces can be readily functionalized to induce preferential interactions with specific gas molecules567891011121314151617181920212223242526272829303132333435. Although such a potential has been speculated, MOFs for the separation of C 2 H 2 /C 2 H 4 have not been fully explored.…”