Finding optimal adsorbents to achieve an efficient capture and recovery of sulfur hexafluoride (SF 6 ) from SF 6 /N 2 mixture is of great industrial importance. To address this key challenge, here we present a materials-genomics-accelerated strategy by integrating high-throughput computational screening with subsequent synthesis and adsorption/separation testing of the identified promising material. From over 10140 metal−organic frameworks (MOFs), those with calixarene-analogous pore feature were computationally identified as optimal adsorbents with exceptional SF 6 /N 2 selectivity and SF 6 uptake. The separation mechanism was revealed to be thermodynamically driven owing to the synergistic contribution of multiple hydrogen-bond and van der Waals-type SF 6 /MOF pore wall interactions. As a proof-ofconcept, one of the discovered MOFs was further synthesized, and equilibrium adsorption measurements demonstrated both record SF 6 adsorption capacity as a single component at 0.1 bar (3.39 mmol g −1 ) and SF 6 /N 2 IAST-predicted selectivity (∼266) under ambient conditions. Besides its excellent regeneration and cycling performance, dynamic breakthrough experiments further confirmed the attractiveness of this MOF for SF 6 capture under working conditions.

HNUST-8 exhibits water stable, efficient CH4/CO2 storage and separation, acid–base cooperative catalytic activity in a tandem deacetalization Knoevenagel densation.

The electrochemical CO2 reduction reaction (CO2RR) is a promising strategy to alleviate excessive CO2 levels in the atmosphere and produce value-added feedstocks and fuels. However, the synthesis of high-efficiency and robust electrocatalysts remains a great challenge. This work reports the green preparation of surface-oxygen-rich carbon-nanorod-supported bismuth nanoparticles (SOR Bi@C NPs) for an efficient CO2RR toward formate. The resultant SOR Bi@C NPs catalyst displays a Faradaic efficiency of more than 91% for formate generation over a wide potential range of 440 mV. Ex situ XPS and XANES and in situ Raman spectroscopy demonstrate that the Bi-O/Bi (110) structure in the pristine SOR Bi@C NPs can remain stable during the CO2RR process. DFT calculations reveal that the Bi-O/Bi (110) structure can facilitate the formation of the *OCHO intermediate. This work provides an approach to the development of high-efficiency Bi-based catalysts for the CO2RR and offers a unique insight into the exploration of advanced electrocatalysts.

A highly porous acylamide decorated MOF-505 analogue with optimized pores, open copper sites and acylamide groups exhibits large and selective CO2 adsorption over CH4 and N2 under ambient conditions.

Incorporation of specific functionalities within the framework offers a significant opportunity to produce high-performance gas storage/separation and catalysis MOF materials. In this work, multifunctionalities, including hydrophobic methoxy groups, polar acylamide functionalities, and open copper(II) sites, have been successfully integrated into a twofold interpenetrated microporous MOF (HNUST-6, HNUST represents Hunan University of Science and Technology). HNUST-6 possesses per- [a]