Authors
Najat Maher Aldaqqa, Rajesh Dhanushkotti, Sara Vaca-Chacon, Sushil Kumar, Thibault Terencio, Kyriaki Polychronopoulou, Gisha Elizabeth Luckachan, Dinesh Shetty
Published in
Angewandte Chemie (International ed. in English). Pages e9495644. Oct 15, 2026. Epub Oct 15, 2026.
Abstract
Bromide contamination in water sources is a growing health concern because it can generate carcinogenic disinfection byproducts during conventional water treatment. However, the selective removal of bromide from reverse osmosis (RO) permeate remains challenging. Herein, we report a benzothiazole-functionalized covalent organic framework (COF) designed as a chalcogen-bond donor, where σ-holes along the C─S bond axes preferentially interact with the softer, more polarizable Br- over Cl-. Two COFs, mesoporous BTzTp (∼2.45 nm) and microporous TTzTp (∼1.13 nm), were investigated to assess the role of pore accessibility while preserving identical recognition sites. The BTzTp@rGO composite exhibited a specific capacitance of 47 F g- 1 and a maximum bromide adsorption capacity of 36.7 mg-Br- g- 1at pH 4. Notably, it maintained ∼99% capacitance retention after 50 cycles, representing the highest cycling stability reported for a bromide-selective HCDI electrode, together with excellent selectivity (αBr/Cl = 10). Density functional theory calculations reveal that selectivity originates from strong chalcogen bonding, evidenced by near-linear C─S···Br- geometries (178°-179°), normalized contacts of 0.84, HOMO delocalization across the S···Br- interface, and greater charge transfer to Br- (0.222 e) than Cl- (0.154 e). This work demonstrates a viable strategy for highly selective and stable bromide removal in energy-efficient water purification systems.
PMID:
42881129
Bibliographic data and abstract were imported from PubMed on 16 Oct 2026.
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