The Critical Role of Artificial Intelligence in Optimizing Electrochemical Processes for Water and Wastewater Remediation: A State-of-the-Art Review

ACS ES&T Water, Год журнала: 2025, Номер unknown

Опубликована: Май 28, 2025

Язык: Английский

Theoretical Understanding of the Structure–Property Relationship of Oxygen-Doped Gallium Selenide as an Efficient Photocatalyst for Oxygen Evolution Reaction

The Journal of Physical Chemistry C, Год журнала: 2024, Номер unknown

Опубликована: Июнь 10, 2024

A single-layer of GaSe is widely regarded as one the most promising photocatalysts for a solar-driven water-splitting reaction. However, its catalytic performance limited by high onset potential oxygen evolution reaction (OER). Achieving ideal adsorption strength each intermediate (HO*, O*, and HOO*) involved in OER process simultaneously via surface modification two-dimensional (2D) materials significant challenge. In this study, effects partial replacement Se atoms with O on activity resulting 2D GaSe1–xOx toward have been systematically examined using density functional theory calculations. Our theoretical results revealed that manipulating atomic configuration dopants largely improves GaSe1–xOx. When O-dopants are separated −Ga–Se–Ga– unit, strong O* intermediate. On contrary, when −Ga– unit bonded three O-dopants, O-saturated Ga atom serves best site to initiate exhibits predicted overpotential 0.38 V, which comparable values many state-of-the-art precise-metal-based catalysts.

Язык: Английский

Potential-dependent kinetics of oxygen chemisorption as the crucial step of oxygen reduction reaction: GCDFT study

Journal of Electroanalytical Chemistry, Год журнала: 2024, Номер 974, С. 118708 - 118708

Опубликована: Окт. 11, 2024

Язык: Английский