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• W2800010503 endingPage "9908" @default.
• W2800010503 startingPage "9899" @default.
• W2800010503 abstract "We investigated the structural, magnetic, and electronic properties of 5,10,15,20-tetrakis(4-pyridyl)porphyrin (TPyP) metal organic frameworks (MOFs). A spin-liquid state was found in FeTPyP–Fe and CoTPyP–Co MOFs. Long-range ferromagnetism was observed in FeTPyP–Co and CoTPyP–Fe MOFs. Ferromagnetic coupling in the CoTPyP–Fe (FeTPyP–Co) MOF was attributed to through-bond spin polarization (both spin delocalization and through-bond spin polarization). Our calculations revealed CoTPyP–Fe to be a half-metal. Dirac bands in the CoTPyP–Co and FeTPyP–Co MOFs might be responsible for the high reactivity of these MOFs in oxygen evolution reactions (OERs). The highest reactivity of FeTPyP–Co among the other TPyP MOFs might be related to the many frontier Dirac bands in the conduction band of FeTPyP–Co. In addition, the hazardous gas capturing ability of the most reactive MOF, FeTPyP–Co MOF, was examined. The adsorption of all gas molecules studied was energetically favorable, and the observed adsorption energies in decreasing order were NO2 > NO > SO2 > CO > O2 > PH3 > N2 > NH3 > H2S > OCS > H2O > CO2. The highest charge transfer observed was from metal (Fe and Co) to NO2, which may form nitrate species by dissociating the N–O bonds of adsorbed NO2." @default.
• W2800010503 created "2018-05-17" @default.
• W2800010503 creator A5016719549 @default.
• W2800010503 creator A5061113150 @default.
• W2800010503 creator A5084387078 @default.
• W2800010503 date "2018-05-01" @default.
• W2800010503 modified "2023-09-25" @default.
• W2800010503 title "Theoretical Insight into M₁TPyP–M₂ (M₁, M₂ = Fe, Co) MOFs: Correlation between Electronic Structure and Catalytic Activity Extending to Potentiality in Capturing Flue Gases" @default.
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