Abstract The prediction of new high entropy oxides (HEOs) remains a profound challenge due to their inherent chemical complexity. In this work, we combine experimental and computational methods search for HEOs in the tetravalent A O 2 family, using exclusively d 0 10 cations. Our aim is explain phase stability α -PbO structure, which found medium oxide (Ti, Zr, Hf, Sn)O . Using pairwise approac...

3,7,23,27-Tetrabromo[36]octaphyrin 2 was synthesized as a novel octaphyrin bearing two meso-free positions. Surprisingly, its ZnII and NiII complexation reactions produced directly fused porphyrin(2.1.1.1) dimer 6, meso-α N-confused porphyrin (NCP) 7, the first example of NCP tape, respectively, via transannular C−C bond formation. While 6 exhibits diatropic ring-current effect owing to global ...

Ultrahigh-pressure phase boundary between solid and liquid SiO2 is still quite unclear. Here we present predictions of silica melting curve for the multimegabar pressure regime, as obtained from first principles molecular dynamics simulations. We calculate the melting temperatures from three high pressure phases of silica (pyrite-, cotunnite-, and Fe2P-type SiO2) at different pressures using th...

The transformation of SiO2 from low pressure tetrahedral phases into denser octahedral phases takes place via the collapse of the oxygen sublattice into a close-packed arrangement. The transition paths and the resulting products are known to be affected by the presence of anisotropic stresses, which are difficult to control, so interpretation of the experimental results is problematic. Based on...

The electrochemical performance of electrodeposited Ti/β-PbO 2 and Ti-Pt/β-PbO 2 anodes was galvanostatically evaluated (batch mode, 50 mA cm) to degrade the Direct Yellow 86 dye (100 or 200 mg L in 0.1 mol L Na 2 SO 4 + 1.5 g L NaCl), investigating the effect of pH and temperature. Similar results were obtained for both electrodes and the best conditions for removal of color and chemical oxyge...