Enhanced electrochemical water oxidation: the impact of nanoclusters and nanocavities.

The structures of transition metal surfaces and metal oxides are commonly believed to have a significant effect on the catalytic reactions. Density functional theory calculations are therefore used in this study to investigate the oxygen evolution reaction (OER) over nanostructured, i.e. nanocluster and nanocavity, surfaces of hematite (Fe2O3). The calculated results demonstrate an optimum nanocluster size with respect to the OER overpotential. The presence of nanoclusters on the electrode is regarded as an attractive strategy for increasing the activity in photoelectrochemical water splitting. However, in this work, we found that the presence of a nanocavity is a more effective strategy for lowering the overpotential compared to nanoclusters. This finding of the nanocavity-favoured OER for hematite surfaces is verified by similar simulations of WO3 surfaces.

Robust Room-Temperature Quantum Spin Hall Effect in Methyl-functionalized InBi honeycomb film.

Two-dimensional (2D) group-III-V honeycomb films have attracted significant interest for their potential application in fields of quantum computing and nanoelectronics. Searching for 2D III-V films with high structural stability and large-gap are crucial for the realizations of dissipationless transport edge states using quantum spin Hall (QSH) effect. Based on first-principles calculations, we predict that the methyl-functionalized InBi monolayer (InBiCH3) has no dynamic instability, and hosts QSH state with a band gap as large as 0.29 eV, exhibiting an interesting electronic behavior viable for room-temperature applications. The topological characteristic is confirmed by s-pxy band inversion, topological invariant Z2 number, and the time-reversal symmetry protected helical edge states. Noticeably, the QSH states are tunable and robust against the mechanical strain, electric field and different levels of methyl coverages. We also find that InBiCH3 supported on h-BN substrate maintains a nontrivial QSH state, which harbors the edge states lying within the band gap of substrate. These findings demonstrate that the methyl-functionalized III-V films may be a good QSH platform for device design and fabrication in spintronics.