Heteroatom-doped M-N4-C Single-atom catalysts towards electrochemical reactions of CO2: A machine learning-assisted DFT study DOI
Y. D. Huang, Jiarui Wang, Hui Hu

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 572, P. 114793 - 114793

Published: Dec. 26, 2024

Language: Английский

Alkaline Hydrogen Oxidation Reaction on Ruthenium-Based Catalysts: From Mechanism Insights to Catalyst Advances DOI

Lixin Su,

Chenxi Cui,

Shengnan Zhou

et al.

Nano Energy, Journal Year: 2025, Volume and Issue: unknown, P. 111051 - 111051

Published: April 1, 2025

Language: Английский

Citations

0
Recent progress of density functional theory studies on carbon-supported single-atom catalysts for energy storage and conversion DOI

Hengjia Shao,

Xiaojing Li, Xingqiao Wu

et al.

Chemical Communications, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 20, 2024

Single-atom catalysts (SACs) have become the forefront and hotspot in energy storage conversion research, inheriting advantages of both homogeneous heterogeneous catalysts. In particular, carbon-supported SACs (CS-SACs) are excellent candidates for many applications, due to their maximum atomic efficiency, unique electronic coordination structures, beneficial synergistic effects between active catalytic sites carbon substrates. this review, we briefly review atomic-level regulation strategies optimizing CS-SACs conversion, including structure control, nonmetallic elemental doping, axial design, polymetallic site construction. Then summarize recent progress density functional theory studies on designing by above electrocatalysis, such as hydrogen evolution reaction, oxygen reduction CO

Language: Английский

Citations

2
Highly Dispersed Cu Atoms Induce Alternating Surface Microstrain in PtCu Concave Octahedral Nanoparticles Accelerating Oxygen Reduction Reaction DOI

Xiashuang Luo,

Cehuang Fu, Shuiyun Shen

et al.

ACS Catalysis, Journal Year: 2024, Volume and Issue: 14(17), P. 13088 - 13097

Published: Aug. 16, 2024

A comprehensive understanding of the intricate surface environments practical nanocatalysts at atomic level is essential for advancing our knowledge catalytic mechanisms. In this study, we investigate PtCu octahedral nanoparticles with varying microstrains engineered by Cu dispersion. detailed analysis atom configuration and corresponding microstrain conducted. The intimate mixing Pt results in increased randomness displacement within lattice a more pronounced distribution alternating on surfaces. Specifically, observe that concave demonstrate substantial oxygen reduction reaction (ORR) activity 3.95 mA cm–2 area-specific activity. significant impact shear further underscored, as evidenced an 86.9% decrease ORR upon removal microstrain. This study sheds light effects toward provides valuable insights into designing advanced Pt-based electrocatalysts.

Language: Английский

Citations

1
Symmetry-breaking CoN3S1 centers enable inert chloride ion adsorption for facilitating self-driven overall seawater splitting DOI
Canhui Zhang, Xu Liu, Zhen Cheng

et al.

Chem Catalysis, Journal Year: 2024, Volume and Issue: unknown, P. 101169 - 101169

Published: Nov. 1, 2024

Language: Английский

Citations

1
Heteroatom-doped M-N4-C Single-atom catalysts towards electrochemical reactions of CO2: A machine learning-assisted DFT study DOI
Y. D. Huang, Jiarui Wang, Hui Hu

et al.

Molecular Catalysis, Journal Year: 2024, Volume and Issue: 572, P. 114793 - 114793

Published: Dec. 26, 2024

Language: Английский

Citations

1