Structural Basis of CO₂ Adsorption in a Flexible Metal-Organic Framework Material.

ABSTRACT: This paper reports on the structural basis of CO₂ adsorption in a representative model of flexible metal-organic framework (MOF) material, Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)₄] (NiBpene or PICNIC-60). NiBpene exhibits a CO₂ sorption isotherm with characteristic hysteresis and features on the desorption branch that can be associated with discrete structural changes. Various gas adsorption effects on the structure are demonstrated for CO₂ with respect to N₂, CH₄ and H₂ under static and flowing gas pressure conditions. For this complex material, a combination of crystal structure determination and density functional theory (DFT) is needed to make any real progress in explaining the observed structural transitions during adsorption/desorption. Possible enhancements of CO₂ gas adsorption unde

SUBMITTER: Allen AJ 

PROVIDER: S-EPMC6473970 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature