New Publication Co-Authored by Masoud Shahrokhi!

Spin-Controlled Electro- and Photocatalysis: Principles, Modeling, and Enhancement Strategies Link here: https://doi.org/10.1039/D6DT00917D Abstract: Electron-spin-based investigations using density functional theory (DFT) methods, which play a significant role in the development of catalytic approaches, are lacking in the literature. Meanwhile, advances in photo- and electro-driven catalytic processes rely not only on industrial-scale development and experimental validation, but…

Miroslav Kolos published a new paper!

Dimensionality-Driven Carbon Reconstruction ActivatesMXene Quantum Dots for Dechlorination Link here: https://doi.org/10.1002/smll.74898 Abstract: Two-dimensional MXenes have attracted significant interest as catalysts for environmental remediation. Yet, the most abundant oxygen-terminated MXenes exhibit limited reactivity toward chlorinated hydrocarbons. The influence of dimensionality on the reactivity of Ti2⁢CO2 MXene nanostructures toward trichloroethylene (TCE) dechlorination is investigated using density functional theory. Reduction…