RT Journal Article
T1 Understanding Carbon Monoxide Capture using Metal-Organic Frameworks
A1 Martin Calvo, Ana
A1 Lahoz Martín, Francisco
A1 Calero, Sofía
K1 Carbon monoxide
K1 MOFs
K1 Cu-BTC
K1 IRMOF
K1 Relative humidity
K1 Adsorption
K1 Molecular simulation
AB We have used molecular simulations to analyze the effect of water on the adsorption of carbon monoxide in metal–organic frameworks. We have developed a model for carbon monoxide that not only reproduces the required experimental properties more accurately than previous models, but also takes into account the effect of the dipole moment on the interaction of the molecule with water and with the metal–organic framework. Our simulations were performed for Cu-BTC and IRMOF-1 with different contents of water, up to the highest water loading that each metal–organic framework can contain without losing stability. To carry out this study, we computed the entropies and energies of adsorption, the Henry coefficients, the adsorption isotherms in the dry and hydrated structures, and the molecular distributions of carbon monoxide based on the topology of the framework and on the interactions with the molecules of water. Our results show that the adsorption of carbon monoxide can be increased or decreased by controlling the amount of water in the structures.
PB American Chemical Society
YR 2012
FD 2012
LK https://hdl.handle.net/10433/22870
UL https://hdl.handle.net/10433/22870
LA en
NO The Journal of Physical Chemistry C 2012 116 (11), 6655-6663
NO Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 8, 2026