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A series of porous Zr oxoclusters-based MOFs was computationally explored for their gas storage/capture performances. The highly porous UiO-67(Zr) and UiO-68(Zr) solids show exceptionally high CH4 and CO2 adsorption capacities under operating conditions that make these thermal, water and mechanical resistant materials very promising for physisorption-based processes.

Graphical abstract: CH4 storage and CO2 capture in highly porous zirconium oxide based metal–organic frameworks

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