Cited by The use of single metal atoms-based photocatalysts for the production of ammonia through photocatalytic nitrogen fixation

Synergy of Homojunction/Heterojunction to Enforce Photocatalytic Performance of BiSI/TiO₂ Quantum Dots/TiO_2–x Nanocomposites in NH₃ Generation DOI

Khadijeh Pournemati,

Aziz Habibi‐Yangjeh, Alireza Khataee

et al.

Industrial & Engineering Chemistry Research, Journal Year: 2024, Volume and Issue: 63(40), P. 17168 - 17180

Published: Sept. 26, 2024

Language: Английский

Citations

Machine-Learning Accelerated DFT to Predict Activation Energies on Amorphous Nanocatalysts for the Chlorine Evolution Reaction DOI

Xi Zhang, Haitao Chen,

Kangpu Li

et al.

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: 7(12), P. 14288 - 14296

Published: June 7, 2024

In order to improve the production efficiency of chlorine (Cl2) and reduce costs, electrocatalysts with high activity are essential. The conventional catalysts such as dimensionally stable anode (DSA) have disadvantages cost poor selectivity. Amorphous alloy is a promising candidate for low-cost efficient evolution reaction (CER) electrocatalyst. this letter, we predicted an amorphous NiFeP catalyst by using machine-learning (ML) accelerated density functional theory (DFT). There problem insufficient adsorption sites in traditional DFT calculations. To deal insufficiency, developed distance contribution descriptor ML feature engineering calculated Gibbs free energies (ΔGCl) 50400 Cl* binding on surface Ni40Fe40P20 ML-accelerated DFT. At same time, analysis catalytic pathways, bonding configurations, capacity shows that CER more inclined Volmer–Heyrovsky pathway, Ni Fe atoms contribute Cl–, while P atom contributes desorption Cl–. These research methods provide idea predicting activation nanocatalysts.

Language: Английский

Citations

Density Functional Theory Investigation on the Nitrogen Reduction Mechanism in Two-Dimensional Transition-Metal Boride with Ordered Metal Vacancies DOI

Linghuan Ma, Xianfei Chen,

Yi Huang

et al.

Langmuir, Journal Year: 2024, Volume and Issue: 40(28), P. 14355 - 14367

Published: July 4, 2024

The creation of ordered collective vacancies in experiment proves challenging within a two-dimensional lattice, resulting limited understanding their impact on catalyst performance. Motivated by the successful experimental synthesis monolayer molybdenum borides with precisely metal [Zhou et al.

Language: Английский

Citations

Single atoms meeting 2D materials: An excellent configuration for photocatalysis DOI

Yun He, Yi Zhang, Gazi Hao

et al.

Nanoscale, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

The state-of-art progress in single-atom tuned two-dimensional materials is reviewed to clarify the distinctive advantages photocatalysis and present crucial structure–activity relationship for improved performance.

Language: Английский

Citations

The use of single metal atoms-based photocatalysts for the production of ammonia through photocatalytic nitrogen fixation DOI

Ping Zhang,

Yongchong Yu,

Reyila Tuerhong

et al.

Inorganic Chemistry Frontiers, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 12, 2024

This review summarizes the latest advances in SMACs.

Language: Английский

Citations