Author(s): Tassé D; Quezada-Novoa V; Copeman C; Howarth AJ; Rochefort A;

The adsorption of CO2 in MOF-808, NU-1000 and a series of rare-earth CU-10 analogues has been studied with first principles DFT and classical Monte-Carlo methods. DFT calculations describe the interaction of CO2 with the different metal-organic frameworks (MOFs) as physisorption, but where we can distinguish several adsorption sites in the vicinity of the ...

Article GUID: 39995385