イミンベースの共有有機骨格におけるN位の役割を光触媒水分解で定量化する

¹Department of Chemistry, Indian Institute of Technology Hyderabad, Kandi, Sangareddy 502284, Telangana, India. arup@chy.iith.ac.in.

Chemical communications (Cambridge, England)

|December 24, 2025

Abstract:

Through first-principles calculations, we investigated the role of N-site positioning in 2D COFs for modulating photocatalytic water splitting. Water activation at the pyridine N-site triggers protonation, inducing a push-pull electronic interaction, lowering the OER/HER thermodynamic barriers. Furthermore, N-atom positioning significantly alters the electron density and exciton binding energy, thereby improving the reaction thermodynamics.

キーワード:

光触媒共有有機骨格水分割窒素原子電子的相互作用触媒材料科学エネルギー

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