Screening Environmentally Benign Ionic Liquids for CO Absorption Using Representation Uncertainty-Based Machine Learning.

Screening ionic liquids (ILs) with low viscosity, low toxicity, and high CO absorption using machine learning (ML) models is crucial for mitigating global warming. However, when candidate ILs fall into the extrapolation zone of ML models, predictions may become unreliable, leading to poor decision-making. In this study, we introduce a "representation uncertainty" (RU) approach to quantify prediction uncertainty by employing four IL representations: molecular fingerprint, molecular descriptor, molecular image, and molecular graph.

Simultaneous Emerging Contaminant Removal and HO Generation Through Electron Transfer Carrier Effect of Bi─O─Ce Bond Bridge Without External Energy Consumption.

Conventional advanced oxidation processes (AOPs) require significant external energy consumption to eliminate emerging contaminants (ECs) with stable structures. Herein, a catalyst consisting of nanocube BiCeO particles (BCO-NCs) prepared by an impregnation-hydrothermal process is reported for the first time, which is used for removing ECs without light/electricity or any other external energy input in water and simultaneous in situ generation of HO. A series of characterizations and experiments reveal that dual reaction centers (DRC) which are similar to the valence band/conducting band structure are formed on the surface of BCO-NCs.

Peroxymonosulfate as inducer driving interfacial electron donation of pollutants over oxygen-rich carbon-nitrogen graphene-like nanosheets for water treatment.

Herein, a novel metal-free catalyst consisting of multiporous oxygen-rich carbon-nitrogen graphene-like nanosheets (O-CN NSs) is first developed through a staged temperature-programmed calcination of l-ascorbic acid (LAA)-modified dicyandiamide precursor. It is found that the oxygen species from l-ascorbic acid (O) are introduced into the graphene-like basic matrix and replace partial N atoms to form the COC-R structure, leading to the non-uniform distribution of electrons on the catalyst surface, and the formation of electron-rich centers around the COC microareas according to a series of characterization techniques. As a result, O-CN NSs exhibits excellent performance for refractory pollutant removal in the presence of peroxymonosulfate (PMS) and dissolved oxygen.

π-π conjugation driving peroxymonosulfate activation for pollutant elimination over metal-free graphitized polyimide surface.

A novel metal-free catalyst consisting of typical flower-like graphitized polyimide (g-PI) is first synthesized via an enhanced hydrothermal polymerization process, and it exhibits excellent performance for pollutant removal through peroxymonosulfate (PMS) activation over a wide pH range (3-11). The catalyst is especially effective for attacking the endocrine disruptor bisphenol A (BPA), which can be completely degraded in a short time. Based on the results of characterization, g-PI is consisted of abundant aromatic frameworks with π conjugates based on C-O-C linkages and N-hybrid rings, which play essential roles in the subsequent degradation of pollutants.