Heats of Adsorption of N2, CO, Ar, and CH4 versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations
- Univ. of Washington, Seattle, WA (United States). Dept. of Chemistry
- Univ. of Washington, Seattle, WA (United States). Dept. of Physics
- Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry
Equilibrium adsorption isotherms at very low coverage (0 to ~0.1 monolayer) have been measured for four simple gases, N2, CO, Ar, and CH4, at several temperatures above 98 K on the metal-organic framework (MOF) NU-1000 (which has Zr6(μ3-OH)4(μ3-O)4(OH)4(OH2)4 nodes linked by pyrenes with -COO- end groups). From these, the differential isosteric heats of adsorption (Qst) were determined versus coverage. These were compared to density functional calculations of the adsorption enthalpies on different sites, assuming that they are filled in a sequential order from the strongest to weakest binding. This comparison shows excellent quantitative agreement on the trends for the four gases, as well as reasonable agreement in the absolute magnitude of the adsorption energies. Here, this agreement indicates that the sites predicted by the density functional calculations to be populated at different coverages for the different gases are correct, thus further increasing our understanding of adsorption on this prototype MOF.
- Research Organization:
- Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC); Univ. of Washington, Seattle, WA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- Grant/Contract Number:
- FG02-96ER14630; SC0012702
- OSTI ID:
- 1557262
- Journal Information:
- Journal of Physical Chemistry. C, Vol. 123, Issue 11; ISSN 1932-7447
- Publisher:
- American Chemical SocietyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
ZIF‐67‐Derived 3D Hollow Mesoporous Crystalline Co 3 O 4 Wrapped by 2D g‐C 3 N 4 Nanosheets for Photocatalytic Removal of Nitric Oxide
|
journal | June 2019 |
Similar Records
Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000
Structural reversibility of Cu doped NU-1000 MOFs under hydrogenation conditions