Mei Jia

TL;DR: Investigation of a chromium-based metal–organic framework shows that the location of added TiO 2 inside specific mesopores strongly affects the ability of the material to catalyse photoreduction of CO 2, and facilitates photocatalytic CO 2 reduction.

TL;DR: H/D kinetic isotope effect measurements and density functional theory calculations revealed concerted proton-hydride transfer in the rate-determining step of CO2 hydrogenation, which was difficult to unravel in homogeneous reactions due to base-catalyzed H/D exchange.

TL;DR: In this paper, the collective alignment of molecular chromophores in the backbone of covalent organic frameworks (COFs) was reported as a new chemical approach to construct efficient 2PA materials.

TL;DR: In this article, the authors summarized the recent progress in method development for modeling electrochemical interfaces, including different methods for describing the electrolytes at the interfaces and different schemes for charging up the electrode surfaces.

TL;DR: An improved restraining scheme with a repulsive potential Vrep is introduced to compute the surface acidities of systems in which proton hopping is spontaneous and fast, and leads to a prediction of the point of zero charge (PZC) of 4.6, which agrees well with experiment.