Atomistic insights into highly active reconstructed edges of monolayer 2H-WSe2 photocatalyst

Mohammad Qorbani, Amr Sabbah, Ying Ren Lai, Septia Kholimatussadiah, Shaham Quadir, Chih Yang Huang, Indrajit Shown, Yi Fan Huang, Michitoshi Hayashi, Kuei Hsien Chen, Li Chyong Chen

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)

Abstract

Ascertaining the function of in-plane intrinsic defects and edge atoms is necessary for developing efficient low-dimensional photocatalysts. We report the wireless photocatalytic CO2 reduction to CH4 over reconstructed edge atoms of monolayer 2H-WSe2 artificial leaves. Our first-principles calculations demonstrate that reconstructed and imperfect edge configurations enable CO2 binding to form linear and bent molecules. Experimental results show that the solar-to-fuel quantum efficiency is a reciprocal function of the flake size. It also indicates that the consumed electron rate per edge atom is two orders of magnitude larger than the in-plane intrinsic defects. Further, nanoscale redox mapping at the monolayer WSe2–liquid interface confirms that the edge is the most preferred region for charge transfer. Our results pave the way for designing a new class of monolayer transition metal dichalcogenides with reconstructed edges as a non-precious co-catalyst for wired or wireless hydrogen evolution or CO2 reduction reactions.

Original languageEnglish
Article number1256
JournalNature Communications
Volume13
Issue number1
DOIs
Publication statusPublished - Dec 2022
Externally publishedYes

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