title: Defects in metal-organic frameworks: a compromise between adsorption and stability?
abstract: Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both CO2 adsorption capacity and mechanical stability are calculated for the zirconium-based UiO-66, which is subject to systematic variations of defect scenarios. Modulator-dependence, defect concentration and heterogeneity are explored in isolation. Mechanical stability is shown to be compromised at high pressures where uptake is enhanced with an increase in defect concentration. Nonetheless this reduction in stability is minimised for reo type defects and defects with trifluoroacetate substitution. Finally, heterogeneity and auxeticity may also play a role in overcoming the compromise between adsorption and stability.
authors.affiliation: Manufacturing, Commonwealth Scientific and Industrial Research Organisation, Private Bag 10, Clayton Sth, VIC 3169, Australia. Ravichandar.Babarao@csiro.au Aaron.Thornton@csiro.au.
authors.forename: A W
authors.initials: AW
authors.lastname: Thornton
authors.affiliation: Manufacturing, Commonwealth Scientific and Industrial Research Organisation, Private Bag 10, Clayton Sth, VIC 3169, Australia. Ravichandar.Babarao@csiro.au Aaron.Thornton@csiro.au.
authors.forename: R
authors.initials: R
authors.lastname: Babarao
authors.affiliation: Manufacturing, Commonwealth Scientific and Industrial Research Organisation, Private Bag 10, Clayton Sth, VIC 3169, Australia. Ravichandar.Babarao@csiro.au Aaron.Thornton@csiro.au and Indian Institute of Technology, Kanpur Nagar, Uttar Pradesh 208016, India.
authors.forename: A
authors.initials: A
authors.lastname: Jain
authors.affiliation: PSL Research University, Chimie ParisTech - CNRS, Institut de Recherche de Chimie Paris, 75005 Paris, France.
authors.forename: F
authors.initials: F
authors.lastname: Trousselet
authors.affiliation: PSL Research University, Chimie ParisTech - CNRS, Institut de Recherche de Chimie Paris, 75005 Paris, France.
authors.forename: F-X
authors.initials: FX
authors.lastname: Coudert