Taizo Shibuya

TL;DR: In this paper, the incorporation of Fe into CZTS to form the Cu2(Zn,Fe)SnS4 solid-solution for tuning the lattice spacing and band gap was investigated.

TL;DR: A thorough comparison of the results obtained by GGA + U (generalized gradient approximation + Hubbard U) and HSE06 (Heyd-Scuseria-Ernzerhof hybrid functional) approximations shows that regardless of the approximation used, electrons localize at two particular subsurface Ti sites in a state with mixed d(x(2)-y(2))/d(z(2) character in the global coordinate frame with a spatial extent of 7 Å.

TL;DR: In this article, a new oxygen evolution reaction mechanism originating from oxygen vacancies, which remarkably enhances the OER activity of oxygen deficient electrocatalysts, is reported, which suggests that oxygen deficient layered superconductors are promising OER catalysts for energy conversion technologies.

TL;DR: In this paper, a combination of ab initio molecular dynamics and static density functional theory calculations was used to systematically investigate the spatial distribution of excess electrons introduced by titanium interstitials and found that these excess electrons form polarons and that the most stable structure had one polaron located at the Tiint site, and the other three at second-layer Ti sites below five coordinate Ti sites.

TL;DR: The formation of polarons in the presence of oxygen vacancies at the rutile TiO2 surfaces is a widely studied topic due to its importance in complex surface reactions as mentioned in this paper.