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The metallo‐β‐lactamases (MβLs) produced by pathogens has issued a challenge to the treatment of bacterial infections worldwide. A number of oxazolethioacetamides were designed and synthesized as potential MβLs inhibitors. Most of the compounds displayed inhibitory activity against MβL L1 with an IC50 value range of 0.19–0.38 μM. The fluorine substituted compounds also inhibited VIM‐2 with IC50 value of 2.1 to 6.8 μM. Molecule Docking showed the style and position of electron withdrawing groups played important role between the oxazolethioacetamides and MβLs. [ABSTRACT FROM AUTHOR]

CO2 capture and separation by using charge‐modulated adsorbent materials is a promising strategy to reduce CO2 emissions. Herein, three TM‐HAB (TM=Co, Ni, and Cu; HAB=hexa‐aminobenzene) metal‐organic frameworks (MOFs) were evaluated as charge‐modulated CO2 capture and separation materials by using density functional theory and grand canonical Monte Carlo simulations. The results showed that each TM‐HAB presented a high electrical conductivity and structural stability when injecting charges. The CO2 adsorption energy increased from 0.211 to 2.091 eV on Co‐HAB, 0.262 to 2.119 eV on Ni‐HAB, and 0.904 to 2.803 eV on Cu‐HAB, respectively, with the increase in charge state from 0.0 to 3.0 e−. Co‐HAB and Ni‐HAB were better charge‐modulated CO2 capture materials with less structure deformation based on energy decomposition analyses. The kinetic process demonstrated that considerably low energy consumptions of 0.911 and 1.589 GJ ton−1 CO2 were observed for a complete adsorption–desorption cycle on Co‐HAB and Ni‐HAB. All charged MOFs, especially Co‐HAB and Ni‐HAB, exhibited higher CO2 adsorption energies and adsorption capacities than those of H2, N2, and CH4, thereby exhibiting high CO2 selectivities. Interaction analysis confirmed that the injecting charges had a more pronounced enhancement in the coulombic interactions between CO2 and MOFs. The results of this work highlight Co‐HAB and Ni‐HAB as promising charge‐modulated CO2 capture and separation materials with controllable CO2 capture, high selectivity, and low energy consumption. [ABSTRACT FROM AUTHOR]

The high specific surface area and electrical conductivity of new 2D metal carbide MXenes make them become a suitable candidate as sensor platform of the gas sensor. Herein, density functional theory (DFT) is implemented to investigate the adsorption of the SF6 decomposed gases (SOF2, SO2, and H2S) on Ti3C2O2, Ti3C2F2, and Ti3C2(OH)2. Modification of the surface of Ti3C2O2 and Ti3C2F2 by O and F point vacancy, respectively, is then performed to improve the adsorption performance. The band structure, charge density differences, electron localization function (ELF), and projected density of states (PDOS) are investigated to study the adsorption mechanism. The results indicate that as compared with the weak adsorption on pristine Ti3C2O2 and Ti3C2F2, the SOF2, SO2, and H2S gas molecules tend to be chemisorbed on Ti3C2O2 and Ti3C2F2 with point vacancy with high adsorption energies. Furthermore, the study of electronic properties suggests that all adsorption systems show high electronic conductivity and the exposed Ti atoms by point defect mainly contribute to the formation of ionic bond with high adsorption energy. Thus, the present results show that Ti3C2O2 and Ti3C2F2 with point vacancy are feasible novel sensing materials to detect SF6 decomposed species with high sensitivity and low electronic noise. The sensitive detection capability of SO2 is particularly noticeable. [ABSTRACT FROM AUTHOR]