Molecular discovery of half-metallic one-dimensional metal-organic framework

Abstract

Paper published as part of the special topic on Molecular Spintronics ARTICLES YOU MAY BE INTERESTED IN Two-dimensional self-assembly and electrical properties of the donor-acceptor tetrathiafulvalene-polychlorotriphenylmethyl radical on graphite substrates

Understanding the interaction between transition metal doping and ligand atoms of ZnS and ZnO monolayers to promote the CO2 reduction reaction

“…Previous studies on half metal states in TM organic frameworks have also looked at the d-orbital occupation at different spin states. 21,22 In Table 1, we see that all TMs have a +2 oxidation state even though we calculated different CRR products for different TM atoms. Therefore, the oxidation states cannot explain the differences in the CRR activities of the TM–ZnS catalysts, which is different from the case of ZnO monolayers.…”

“…S8-S17 (ESI †), to assign the d-orbital occupation and the possible oxidation states for the TM atoms in TM-ZnS and TM-ZnO. We admit that there is arbitrariness in the assignments, and as mentioned in previous studies of TM-doped organic frameworks, 21 we can have states with mixed spin states. Thereby, the configurations given in Tables 1 and 2 are considered to be the dominant ones based on the PDOS given in the ESI.…”

Theoretical Understanding of Electrocatalytic Hydrogen Production Performance by Low-Dimensional Metal–Organic Frameworks on the Basis of Resonant Charge-Transfer Mechanisms

“…Recently, Marinescu and coworkers successfully synthesized a series of low-dimensional conductive transition-metal (TM)–dithiolene MOFs, which confirms the potential of MOFs as electrocatalysts for HERs. , The design of MOF electrocatalysts is based on the success of the cobalt–dithiolene monoanion as the homogeneous HER electrocatalyst. − However, the performance of TM–dithiolene MOFs cannot compete with that using the state-of-the-art PGM-based electrocatalysts. , Thus the further optimization of TM–dithiolene MOFs as the HER catalysts is required. Previous theoretical studies suggest that the electronic properties of catalysts play critical roles in the determination of catalytic performance. − Our recent studies revealed that the electronic properties of low-dimensional TM–dithiolene MOFs can be greatly affected by the metal node . As such, the catalytic performance of TM–dithiolene MOFs is further optimized by tuning the composition of the metal node in this study by means of density functional theory (DFT) computations.…”

“…24−28 Our recent studies revealed that the electronic properties of low-dimensional TM−dithiolene MOFs can be greatly affected by the metal node. 29 As such, the catalytic performance of TM−dithiolene MOFs is further optimized by tuning the composition of the metal node in this study by means of density functional theory (DFT) computations.…”

Low-Dimensional Metal–Organic Frameworks with High Activity and Selectivity toward Electrocatalytic Chlorine Evolution Reactions

“…Downes and Marinescu synthesized a one-dimensional cobalt dithiolene MOF, which displayed excellent resistance to acidic aqueous solutions. , Later, they also reported Fe- and Ni-based dithiolene MOFs for the hydrogen evolution in acidic solution . Our recent studies revealed that the low-dimensional first-row transition-metal (TM)-dithiolene MOFs have great electrical conductivities. − Thus, these TM-dithiolene MOFs have a great potential for CER.…”