Single-, Double-, and Triple-atom Catalysts on PC6 for Nitrate Reduction to Ammonia: A Computational Screening

Electrochimica Acta, Год журнала: 2024, Номер 504, С. 144915 - 144915

Опубликована: Авг. 15, 2024

Язык: Английский

---

Superior single-atom and single-cluster catalysts towards electrocatalytic nitrogen reduction reactions: a theoretical perspective

Journal of Materials Informatics, Год журнала: 2025, Номер 5(1)

Опубликована: Янв. 13, 2025

The traditional Haber-Bosch process for ammonia synthesis is both energy-intensive and capital-demanding. Electrocatalytic nitrogen reduction reaction (NRR) has emerged as a promising, sustainable alternative, with recent advantages highlighting its potential. Single-atom catalysts (SACs) single-cluster (SCCs) are promising NRR due to their atomically dispersed active sites, maximized atom utilization, distinctive coordination electronic structures, all of which facilitate mechanism insights at the atomic level. Benefiting from efficient example, yield rate on Au1/C3N4 roughly 22.5 times high that supported Au nanoparticles, fully demonstrating significant SACs over nanoparticles. In this review, we focus theoretical progress in SCCs electrocatalyzing NRR, including nitrogenase-like bio-inspired other metal-based catalysts. We further examine key adsorption energy descriptors enhance our understanding catalytic performance. Finally, discuss remaining challenges future directions advancing electrocatalytic applications.

Язык: Английский

---

Regulating the coordination environment of single-atom catalysts anchored on nitrogen-doped graphene for efficient nitrogen reduction

Inorganic Chemistry Frontiers, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Mo-ZZG demonstrates remarkable catalytic activity and selectivity for N 2 reduction to NH 3 with a limiting potential ( U L ) of −0.26 V.

Язык: Английский

---

Engineering TM–N₂@C₁₅N₅S₃H₅-Based Covalent-Organic Frameworks for Enhanced Water-Splitting and Oxygen Reduction Reactions: A Constant Potential and Feature Coevaluation Approach

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Март 11, 2025

The development of highly active metal-based single-atom catalysts (SACs) is crucial for energy conversion and storage, offering optimized atom utilization high catalytic activity, with bifunctional SACs hydrogen evolution (HER) oxygen evolution/reduction (OER/ORR) reactions providing greater efficiency cost-effectiveness than monofunctional catalysts, making them scientifically economically valuable. By integrating density functional theory machine learning methods, we systematically evaluated the potential TM–N2@C15N5S3H5 monolayers as efficient HER/OER/ORR revealing that 27 TM atoms remain stable on N2@C15N5S3H5 a TM–N2 coordination environment. Rh–N2@C15N5S3H5 outperforms Pt in HER, while drives both HER OER, Ni–N2@C15N5S3H5 catalyzes OER ORR, catalysts. Comparative activity analysis reveals Ni-d orbitals interact O-p orbitals, pairing up electrons from antibonding states into downward bonding thus fitting OH* adsorption enhancing performance. We further examined pH applied effects OER/ORR performance monolayers, show enhanced acidic conditions, excelling ORR under alkaline conditions conditions. Moreover, techniques were to explore correlation between range structural atomic properties.

Язык: Английский

---

Breaking the Brønsted–Evans–Polanyi relationship in N₂ adsorption driven by potential-dependent repositioning of frontier orbitals: a sweet marriage of machine learning-assisted screening and the electric double-layer effect

Journal of Materials Chemistry A, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

We conducted an upgrade prediction for NRR electrocatalysts on g-C 16 N 5 featuring the local coordinationof TM–N 4 , with Mo@g-C standing out. Using constant-potential method and implicit solvent model, we find electric double-layer capacitance is key in modulating kinetic barrier.

Язык: Английский

---

Recent advances of structure-performance relationship and improvement methods of catalysts for photochemical and electrochemical reduction of nitrogen to green ammonia

Fuel, Год журнала: 2024, Номер 371, С. 131928 - 131928

Опубликована: Май 28, 2024

Язык: Английский

---

High catalytic activity and abundant active sites in M2C12 monolayer for nitrogen reduction reaction

Journal of Colloid and Interface Science, Год журнала: 2024, Номер 675, С. 411 - 418

Опубликована: Июнь 29, 2024

Язык: Английский

---