Abstract
The metal-organic framework Ni(bdc)(ted)(0.5) is a promising material for simultaneous capture of harmful gases such as SO(2) and CO(2). We found that SO(2) performs much better than CO(2) during adsorption, and the lack of physical insight was clarified through detailed analyses of the electronic structures obtained from density functional theory calculations. Our results showed that strong interactions of the d band of Ni atoms with the valence states (2n, 3n, and 4n) of SO(2) but almost not with those of CO(2) are the main reasons. Our finding is useful for the rational design of new metal-organic frameworks with suitable interactions for the simultaneous capture of not only SO(2) and CO(2) but also other gases.