International audienceUsing van der Waals-corrected density functional theory and a local chemical bond analysis, we study and explain trends in the binding between CO2 and open-metal coordination sites within a series of two metal-organic frameworks (MOFs), BTT, and MOF-74 for Ca, Mg, and nine divalent transition-metal cations. We find that Ti and V result in the largest CO2 binding energies and show that for these cations the CO2 binding energies for both structure types are twice the value expected based on pure electrostatics. We associate this behavior with the specific electronic configuration of the divalent cations and symmetry of the metal coordination site upon CO2 binding, which result in empty antibonding orbitals between CO2 an...
We report a detailed study of CO<sub>2</sub> adsorption in two important metal−organic framework (MO...
During the formation of metal–organic frameworks (MOFs), metal centres can coordinate with the inten...
Using a combination of density functional theory and lattice models, we study the effect of CO2 adso...
International audienceUsing van der Waals-corrected density functional theory and a local chemical b...
Using van der Waals-corrected density functional theory and a local chemical bond analysis, we study...
An computational study using density functional theory and grand-canonical Monte Carlo simulation th...
Using density functional theory with a van der Waals-corrected functional, we elucidate how CO 2 bin...
High atm. CO2 levels, resulting largely from combustion of fossil fuels, and its undesirable impact ...
We present a comprehensive investigation of the CO2 adsorption properties of an isostructural series...
Using density functional theory with a van der Waals-corrected functional, we elucidate how CO<sub>2...
We present a comprehensive investigation of the CO2 adsorption properties of an isostructural series...
We use density functional theory calculations with van der Waals corrections to study the role of di...
Analysis of the CO2 adsorption properties of a well-known series of metal–organic frameworks M2(dobd...
Using density functional theory, we systematically compute and investigate the binding enthalpies of...
Metal-organic frameworks (MOFs) are versatile nanoporous materials that have gained significant inte...
We report a detailed study of CO<sub>2</sub> adsorption in two important metal−organic framework (MO...
During the formation of metal–organic frameworks (MOFs), metal centres can coordinate with the inten...
Using a combination of density functional theory and lattice models, we study the effect of CO2 adso...
International audienceUsing van der Waals-corrected density functional theory and a local chemical b...
Using van der Waals-corrected density functional theory and a local chemical bond analysis, we study...
An computational study using density functional theory and grand-canonical Monte Carlo simulation th...
Using density functional theory with a van der Waals-corrected functional, we elucidate how CO 2 bin...
High atm. CO2 levels, resulting largely from combustion of fossil fuels, and its undesirable impact ...
We present a comprehensive investigation of the CO2 adsorption properties of an isostructural series...
Using density functional theory with a van der Waals-corrected functional, we elucidate how CO<sub>2...
We present a comprehensive investigation of the CO2 adsorption properties of an isostructural series...
We use density functional theory calculations with van der Waals corrections to study the role of di...
Analysis of the CO2 adsorption properties of a well-known series of metal–organic frameworks M2(dobd...
Using density functional theory, we systematically compute and investigate the binding enthalpies of...
Metal-organic frameworks (MOFs) are versatile nanoporous materials that have gained significant inte...
We report a detailed study of CO<sub>2</sub> adsorption in two important metal−organic framework (MO...
During the formation of metal–organic frameworks (MOFs), metal centres can coordinate with the inten...
Using a combination of density functional theory and lattice models, we study the effect of CO2 adso...