Carbon Dioxide Capture on Oxygen- and Nitrogen-Containing Carbon Quantum Dots.

To address global climate change challenges, an effective strategy involves capturing CO directly at its source using a sustainable, low-cost adsorbent. Carbon quantum dots (CQDs), derived from lignin, are employed to modify the internal surface of an activated carbon adsorbent, enabling selective adsorption based on electrostatic interactions. By manipulating charge distribution on CQDs through either doping (nitrogen) or functionalization (amine, carboxyl, or hydroxyl groups), the study confirms, through classical molecular dynamics simulations, the potential to adjust binding strength, adsorption capacity, and selectivity for CO over N and O.

Functionalized Ferrocene Enables Selective Electrosorption of Arsenic Oxyanions over Phosphate─A DFT Examination of the Effects of Substitutional Moieties, pH, and Oxidation State.

Ferrocene (Fc)/ferrocenium (Fc)-decorated carbon nanotube electrode materials have shown promise for selectively adsorbing arsenic (As) over dissimilar anions like Cl and ClO, and isostructural transition-metal oxyanions for water remediation; however, the competition between same-group oxyanions (such as arsenate vs phosphate) is underexplored and poorly understood. We use calculations to examine the competitive binding of As(V), P(V), and As(III) to Fc/Fc with and without functional substitutions (OH, SH, NH, COOH, CH, CH, NO, and Cl). This work aims to understand factors that induce the selective binding of toxic arsenic over phosphate.