Tuned layered double hydroxide-based catalysts inducing singlet oxygen evolution: Reactive oxygen species evolution mechanism exploration, norfloxacin degradation and catalysts screen based on machine learning

Critical Review on the Mechanisms of Fe2+ Regeneration in the Electro-Fenton Process: Fundamentals and Boosting Strategies

“…It is known that modeling in the EF process via density functional theory (DFT) calculations is mainly based on the electronic effects in the cathode structure. Besides, in recent years, molecular dynamics simulations have been also used in EF to do the simulation from a large-scale atomic view . However, the cathodic iron reduction and H 2 O 2 generation via ORR are controlled by both mass transport and electronic effects .…”

“…Besides, in recent years, molecular dynamics simulations have been also used in EF to do the simulation from a large-scale atomic view. 201 However, the cathodic iron reduction and H 2 O 2 generation via ORR are controlled by both mass transport and electronic effects. 202 Hence, models that are closer to real conditions are needed.…”

Efficiently predicting and synthesizing intrinsic highly fire-safe polycarbonates with processability

“…39,40 With reasonable theoretical and computational prediction, highthroughput screening can be performed before experiments to predict polymers with optimized chemical structures, thereby accelerating the entire process of developing new materials. [41][42][43] To date, a MGA has not been reported yet for molecular design of highly re-safe polymers.…”

Analysis of the oxygen evolution activity of layered double hydroxides (LDHs) using machine learning guidance

“…One report describes ML modelling of LDHs with regard to their catalysis of reactive oxygen species (ROS) generation. 24 Another report focused on using ML to simulate the overpotential of mm etal oxides to predict their role in the OER. However, this study did not elaborate on the specifics of LDHs.…”