MIL-100Cr with open Cr sites for a record N2O capture

Abstract

Nitrous oxide (N₂O) is considered as the third most important greenhouse gas after carbon dioxide and methane and needs to be removed from air. Herein, we reported the metal–organic framework MIL-100Cr with open Cr sites for record N₂O capture capacities of 5.78 mmol g⁻¹ at 298 K and 8.25 mmol g⁻¹ at 273 K, respectively. DFT calculations showed that the static binding energy of N₂O on the open-Cr site is notably higher than that of N₂, 72.5 kJ mol⁻¹vs. 51.6 kJ mol⁻¹, which enforces MIL-100Cr to exhibit extremely high N₂O/N₂ ideal adsorbed solution theory (IAST) gas separation selectivity up to 1000.