Boosting the Activity of Nitrogen-Doped Carbon Catalyst by the Guided Formation of Active Sites and Enhanced Scavenging on Reactive Oxygen Species Under the Regulation of Cerium DOI
Chaozhong Guo, Jinyan Wu,

Jianglin Chen

et al.

Published: Jan. 1, 2024

Language: Английский

Unraveling active ensembles consisting of clusters and single atoms for oxygen reduction: a synergy of machine learning and DFT calculations DOI
Xinyi Li,

Dongxu Jiao,

Jingxiang Zhao

et al.

Inorganic Chemistry Frontiers, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Combining ML and DFT, we screened 1521 candidates to identify 24 active ORR catalysts. Key metal features correlate with η , enabling efficient optimization. Pt 3 Ni-CoNC, Ni-ZnNC, V-ZnNC, Mo-CoNC show high activity durability.

Language: Английский

Citations

0
Progress of synergistic oxygen electrocatalysis between single atoms and nanoparticles/clusters DOI

Qianyi Zhu,

Juan Zhou, Le Li

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 125, P. 86 - 99

Published: April 8, 2025

Language: Английский

Citations

0
Engineering the regulation strategy of active sites to explore the intrinsic mechanism over single‑atom catalysts in electrocatalysis DOI
Wen Jiang, Qiang Xiao, Weidong Zhu

et al.

Journal of Colloid and Interface Science, Journal Year: 2025, Volume and Issue: 693, P. 137595 - 137595

Published: April 14, 2025

Language: Английский

Citations

0
Structural‐Insensitive Descriptors Ns,p Based on M‐N4‐OH Active Entity for Predicting and Enhancing ORR Activity in 3d Transition Metal Catalysts DOI
Huan Li,

Liyuan Yang,

Weichao Wang

et al.

Small, Journal Year: 2025, Volume and Issue: unknown

Published: April 24, 2025

Abstract The development of high‐performance ORR catalysts is challenged by the understanding how delocalized electrons in s ‐ and p ‐orbitals influence oxygen intermediate adsorption overall catalytic performance. To address these challenges, from active unit to bulk catalyst (FAUC) design strategy employed investigate roles s‐ p‐ orbitals activity. Specifically, six M‐N 4 ‐OH (M = V, Cr, Mn, Fe, Co, Ni) systems are constructed analyzed using density functional theory (DFT), this study reveals that, compared d ‐orbitals, (N s,p ) exhibit a significant volcano relationship with This superior predictive capability arises weaker dependence on local coordination environment. Additionally, structure‐activity established where shortening M─O M─N bond lengths significantly increases N . Through modification strategies such as doping loading, Co─N regulated Co‐N ‐OH‐C, resulting shorter bonds increased , which shifted activity closer peak. These findings validate descriptor's rationality universality across various 3 transition metals, providing new insights for catalysts.

Language: Английский

Citations

0
Modulating the spin state of the nickel site through axial phosphorus coordination to enhance CO2 electroreduction DOI
Quanxiao Deng,

Dezhong Song,

Youzhen Liu

et al.

Applied Surface Science, Journal Year: 2025, Volume and Issue: unknown, P. 163407 - 163407

Published: April 1, 2025

Language: Английский

Citations

0
Nitrogen, sulfur co-coordinated iron single-atom catalysts with the optimized electronic structure for highly efficient oxygen reduction in Zn-air battery and fuel cell DOI
Hao Xu,

Ruopeng Li,

Chenguang Liu

et al.

Journal of Colloid and Interface Science, Journal Year: 2024, Volume and Issue: 671, P. 643 - 652

Published: May 27, 2024

Language: Английский

Citations

3
Boosting the activity of nitrogen-doped carbon catalyst by the guided formation of active sites and enhanced scavenging on reactive oxygen species under the regulation of cerium DOI
Jinyan Wu,

Jianglin Chen,

R X Li

et al.

Journal of Alloys and Compounds, Journal Year: 2024, Volume and Issue: unknown, P. 176603 - 176603

Published: Sept. 1, 2024

Language: Английский

Citations

3
Sulfur and nitrogen dual-doped graphdiyne as a highly efficient metal-free electrocatalyst for the Zn-air battery DOI

Mengtian Huo,

Jianhang Sun,

Wei Liu

et al.

Science China Materials, Journal Year: 2024, Volume and Issue: 67(12), P. 4005 - 4012

Published: Oct. 28, 2024

Language: Английский

Citations

3
Fine Engineering of d-Orbital Vacancies of ZnN4 via High-Shell Metal and Nonmetal Single-Atoms for Efficient and Poisoning-Resistant ORR DOI

Xiaoyuan Sun,

Xinyi Li,

Hong Huang

et al.

Nano Letters, Journal Year: 2024, Volume and Issue: 24(46), P. 14602 - 14609

Published: Nov. 8, 2024

Atomically dispersed metal-nitrogen-carbon (M-N-C) materials are active oxygen reduction reaction (ORR) catalysts. Among M-N-C catalysts, ZnN

Language: Английский

Citations

3
Vanadium doped Fe-Mn bimetallic oxides as cathodic materials for boosted heterogeneous electro-Fenton degradation of organic contaminants DOI
Yuxin Guo,

De-Wang Wei,

Long Zhang

et al.

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 354, P. 129174 - 129174

Published: Aug. 18, 2024

Language: Английский

Citations

2