Vanadium‐based catalysts are considered the most promising materials to replace cobalt‐based catalysts for the activation of peroxymonosulfate(PMS)to degrade organic pollutants.However,these traditional vanadium spe...Vanadium‐based catalysts are considered the most promising materials to replace cobalt‐based catalysts for the activation of peroxymonosulfate(PMS)to degrade organic pollutants.However,these traditional vanadium species easily leak out metal ions that can affect the environment,even though the of vanadium is much less than that of cobalt.Compared to other vanadium‐based cata‐lysts,e.g.,V_(2)O_(3),fluorinated V_(2)AlC shows a high and constant activity and reusability regarding PMS activation.Furthermore,it features extremely low ion leakage.Active oxygen species scavenging and electron spin resonance measurements reveal that the main reactive oxygen species was 1O_(2),which was induced by a two‐dimensional confinement effect.More importantly,for the real‐life application of tetracycline(TC)degradation,the introduction of fluorine changed the adsorption mode of TC over the catalyst,thereby changing the degradation path.The intermediate products were detected by liquid‐chromatography mass spectroscopy(LC‐MS),and a possible degradation path was proposed.The environmental impact test of the decomposition products showed that the toxicity of the degradation intermediates was greatly reduced.Therefore,the investigated ultradu‐rable catalyst material provides a basis for the practical application of advanced PMS oxidation technology.展开更多
Fe–N_(x)nanoparticles-embedded porous carbons with a desirable superstructure have attracted immense attention as promising catalysts for electrochemical oxygen reduction reaction.Herein,we employed Fe-coordinated co...Fe–N_(x)nanoparticles-embedded porous carbons with a desirable superstructure have attracted immense attention as promising catalysts for electrochemical oxygen reduction reaction.Herein,we employed Fe-coordinated covalent triazine polymer for the fabrication of Fe–N_(x)nanoparticle-embedded porous carbon nanoflorets(Fe/N@CNFs)employing a hypersaline-confinement-conversion strategy.Presence of tailored N types within the covalent triazine polymer interwork in high proportions contributes to the generation of Fe/N coordination and subsequent Fe–N_(x)nanoparticles.Owing to the utilization of NaCl crystals,the resultant Fe/N@CNF-800 which was generated by pyrolysis at 800℃showed nanoflower structure and large specific surface area,which remarkably suppressed the agglomeration of high catalytic active sites.As expect,the Fe/N@CNF-800 exhibited unexpected oxygen reduction reaction catalytic performance with an ultrahigh half-wave potential(0.89 V vs.reversible hydrogen electrode),a dominant 4e–transfer approach and great cycle stability(>92%after 100000 s).As a demonstration,the Fe/N-PCNF-800-assembled zinc–air battery delivered a high open circuit voltage of 1.51 V,a maximum peak power density of 164 mW·cm^(-2),as well as eminent rate performance,surpassing those of commercial Pt/C.This contribution offers a valuable avenue to exploit efficient metal nanoparticles-based carbon catalysts towards energy-related electrocatalytic reactions and beyond.展开更多
Structure-based virtual screening（molecular docking）is now one of the most pragmatic techniques to leverage target structure for ligand discovery.Accurate binding pose prediction is critical to molecular docking.Her...Structure-based virtual screening（molecular docking）is now one of the most pragmatic techniques to leverage target structure for ligand discovery.Accurate binding pose prediction is critical to molecular docking.Here,we describe a general strategy to improve the accuracy of docking pose prediction by implementing the structural descriptor-based fltering and KGS-penalty function-based conformational clustering in an unbiased manner.We assessed our method against 150 high-quality protein–ligand complex structures.Surprisingly,such simple components are suffcient to improve the accuracy of docking pose prediction.The success rate of predicting near-native docking pose increased from 53%of the targets to 78%.We expect that our strategy may have general usage in improving currently available molecular docking programs.展开更多
文摘Vanadium‐based catalysts are considered the most promising materials to replace cobalt‐based catalysts for the activation of peroxymonosulfate(PMS)to degrade organic pollutants.However,these traditional vanadium species easily leak out metal ions that can affect the environment,even though the of vanadium is much less than that of cobalt.Compared to other vanadium‐based cata‐lysts,e.g.,V_(2)O_(3),fluorinated V_(2)AlC shows a high and constant activity and reusability regarding PMS activation.Furthermore,it features extremely low ion leakage.Active oxygen species scavenging and electron spin resonance measurements reveal that the main reactive oxygen species was 1O_(2),which was induced by a two‐dimensional confinement effect.More importantly,for the real‐life application of tetracycline(TC)degradation,the introduction of fluorine changed the adsorption mode of TC over the catalyst,thereby changing the degradation path.The intermediate products were detected by liquid‐chromatography mass spectroscopy(LC‐MS),and a possible degradation path was proposed.The environmental impact test of the decomposition products showed that the toxicity of the degradation intermediates was greatly reduced.Therefore,the investigated ultradu‐rable catalyst material provides a basis for the practical application of advanced PMS oxidation technology.
基金grateful for the financial support from the National Natural Science Foundation of China(Grant Nos.51872147,22006131).
文摘Fe–N_(x)nanoparticles-embedded porous carbons with a desirable superstructure have attracted immense attention as promising catalysts for electrochemical oxygen reduction reaction.Herein,we employed Fe-coordinated covalent triazine polymer for the fabrication of Fe–N_(x)nanoparticle-embedded porous carbon nanoflorets(Fe/N@CNFs)employing a hypersaline-confinement-conversion strategy.Presence of tailored N types within the covalent triazine polymer interwork in high proportions contributes to the generation of Fe/N coordination and subsequent Fe–N_(x)nanoparticles.Owing to the utilization of NaCl crystals,the resultant Fe/N@CNF-800 which was generated by pyrolysis at 800℃showed nanoflower structure and large specific surface area,which remarkably suppressed the agglomeration of high catalytic active sites.As expect,the Fe/N@CNF-800 exhibited unexpected oxygen reduction reaction catalytic performance with an ultrahigh half-wave potential(0.89 V vs.reversible hydrogen electrode),a dominant 4e–transfer approach and great cycle stability(>92%after 100000 s).As a demonstration,the Fe/N-PCNF-800-assembled zinc–air battery delivered a high open circuit voltage of 1.51 V,a maximum peak power density of 164 mW·cm^(-2),as well as eminent rate performance,surpassing those of commercial Pt/C.This contribution offers a valuable avenue to exploit efficient metal nanoparticles-based carbon catalysts towards energy-related electrocatalytic reactions and beyond.
文摘Structure-based virtual screening（molecular docking）is now one of the most pragmatic techniques to leverage target structure for ligand discovery.Accurate binding pose prediction is critical to molecular docking.Here,we describe a general strategy to improve the accuracy of docking pose prediction by implementing the structural descriptor-based fltering and KGS-penalty function-based conformational clustering in an unbiased manner.We assessed our method against 150 high-quality protein–ligand complex structures.Surprisingly,such simple components are suffcient to improve the accuracy of docking pose prediction.The success rate of predicting near-native docking pose increased from 53%of the targets to 78%.We expect that our strategy may have general usage in improving currently available molecular docking programs.
