The PLUMED consortium (2019). Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods, 16(8), 670-673. https://doi.

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Boron nitride (BN), which is an insulator with a wide band gap, supported on Au is theoretically suggested and experimentally proved to act as an electrocatalyst for oxygen reduction reaction (ORR). Density-functional theory calculations show that the band gap of a free h-BN monolayer is 4.6 eV but a slight protrusion of the unoccupied BN states toward the Fermi level is observed if BN is supported on Au(111) due to the BN-Au interaction. A theoretically predicted metastable configuration of O2 on h-BN/Au(111), which can serve as precursors for ORR, and free energy diagrams for ORR on h-BN/Au(111) via two- and four-electron pathways show that ORR to H2O2 is possible at this electrode. It is experimentally proved that overpotential for ORR at the gold electrode is significantly reduced by depositing BN nanosheets. No such effect is observed at the glassy carbon electrode, demonstrating the importance of BN-substrate interaction for h-BN to act as the ORR electrocatalyst. A possible role of the edge of the BN islands for ORR is also discussed.

t-Butylacetylene was polymerized by MoC1 5 and WC16 as catalysts at 30oC or ooc in hydrocarbon and halogenated hydrocarbon solvents. Poly(t-butylacetylene) was obtained in high yield especially with MoC1 5 , and the highest polymer molecular weight exceeded 3 x 10 5 . The following relationship was obtained between the viscosity and molecular weight: [IJ]=I0-5 · 12 M/.Dl. The polymer was soluble in nonpolar solvents, particularly in aliphatic hydrocarbons. The infrared (IR), 1 H nuclear magnetic resonance (NMR), and 13 C NMR spectra supported the expected polymer structure, fCH=C(t-BuHn· A pair of doublets were observed for the methyl carbon in the 13 C NMR of polymer, making possible an evaluation of geometric structure.