Adsorption dynamics and intrinsic mechanism of POPs on corrole-based COF: A computational study

Rational design of hyper‐crosslinked polymers for biomedical applications

“…Over the past decade, there has been significant development in the field of porous organic polymers (POPs), [1][2][3][4] which includes hyper-crosslinked polymers (HCPs), 5,6 polymers of intrinsic microporosity (PIMs), 7,8 covalent organic frameworks (COFs), [9][10][11] conjugated microporous polymers (CMPs), [12][13][14] covalent triazine frameworks (CTFs), 15,16 and porous aromatic frameworks (PAFs). 17,18 These POPs have shown potential in various applications such as energy storage, 19,20 catalysis, 21,22 gas separation, 23,24 sensing, 25 and drug delivery 26,27 due to their advanced properties resulting from the combination of different porous structures and types of polymers.…”

A Z-scheme 2D/0D ZnIn2S4/ZnO heterostructure for efficient photocatalytic degradation of tetracycline: energy band engineering and morphology modulation

“…Persistent organic pollutants (POPs, e.g., dyes, pharmaceuticals, and pesticides) released from industrial and domestic processes cause serious water scarcity due to their carcinogenicity, mutagenicity, and bioaccumulation in the water ecosystem. 1,2 Many advanced technologies with high efficiency and low costs have been developed to treat POPs, including adsorption, 3 thermal catalysis, 4 electrolysis, 5 and photocatalysis. 6 Among these methods, photocatalysis based on semiconductors (e.g., TiO 2 , 7 ZnO, 8 CdS, 9 and BiVO 4 (ref.…”

Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies

“…53 Although GGA functionals demand a high computational time and are unable to account for the electron's self-interaction error (SIE), still these are widely used functionals in modelling COFs. [54][55][56][57][58] Hybrid DFT functionals make the 4th rung after meta GGA -containing an extra degree of the electron density gradient. These functionals include exchange terms from HF methods, therefore known as hybrid DFT functionals.…”