English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

Metal organic frameworks (MOFs) are promising photocatalytic materials due totheir high surface area and tuneability of their electronic structure. Wediscuss here how to engineer the band structures and optical properties of afamily of two-dimensional (2D) porphyrin-based MOFs, consisting of M tetrakis(4carboxyphenyl)porphyrin structures (M TCPP, where M = Zn2+ or Co2+) and metal(Co2+, Ni2+, Cu2+ or Zn2+) paddlewheel clusters, with the aim of optimisingtheir photocatalytic behaviour in solar fuel synthesis reactions (watersplitting and/or CO2 reduction). Based on density functional theory (DFT) andtime-dependent DFT simulations with a hybrid functional, we studied three typesof composition/structural modifications: a) varying the metal centre at thepaddlewheel or at the porphyrin centre to modify the band alignment; b)partially reducing the porphyrin unit to chlorin, which leads to strongerabsorption of visible light; and c) substituting the benzene bridging betweenthe porphyrin and paddlewheel, by ethyne or butadiyne bridges, with the aim ofmodifying the linker to metal charge transfer behaviour. Our work offers newinsights on how to improve the photocatalytic behaviour of porphyrin- andpaddlewheel-based MOFs.

Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks