International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 106, P. 186 - 193
Published: Feb. 2, 2025
Language: Английский
Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 105790 - 105790
Published: Jan. 1, 2025
Language: Английский
Citations
0
Advanced Functional Materials, Journal Year: 2023, Volume and Issue: 33(42)
Published: Aug. 24, 2023
Abstract Metal nitrides offer great opportunities for improving activity and selectivity of electrocatalytic nitrogen reduction reaction (ENRR) via the lattice nitrogen‐participated mechanism. Understanding role local chemistry is important establishing rational design principles nitride catalysts. Herein, high‐throughput theoretical calculations are employed to investigate ENRR over a family antiperovskite (M′M 3 N, M M′ different metal atoms) with highly tunable surrounding environments N atoms. The M′M structure comprises isolated atoms in center, first coordination shells, second shells. An appropriate M‐N bond strength found be crucial designing ideal Specifically, weak bonding facilitates participation better activity, but too results structural instability antiperovskite. type element governs through adjusting hybridization interactions between orbital orbital, can further finely regulate M‐M′ polarization effects. Finally, AgBa AlBa GaBa catalysts screened possess greater than benchmarking Ru (0001) high toward hydrogen evolution reaction.
Language: Английский
Citations
10
Nanomaterials, Journal Year: 2025, Volume and Issue: 15(1), P. 65 - 65
Published: Jan. 2, 2025
Carbon catalysts have shown promise as an alternative to the currently available energy-intensive approaches for nitrogen fixation (NF) urea, NH3, or related nitrogenous compounds. The primary challenges NF are natural inertia of molecules and competitive hydrogen evolution reaction (HER). Recently, carbon-based materials made significant progress due their tunable electronic structure ease defect formation. These properties significantly enhance electrocatalytic photocatalytic reduction (NRR) activity. While transition metal-based solved kinetic constraints activate bonds via donation-back-π approach, there is a problem: d-orbital electrons these metal atoms tend generate H-metal bonds, inadvertently amplifying unwanted HER. Because this, timely review defective electrocatalysts imperative. Such will succinctly capture recent developments in both experimental theoretical fields. It delve into multiple engineering advance development ideal photocatalysts. Furthermore, this carefully explore correlation between photocatalysts Finally, novel introduced obtain more efficient performance NF, paving way sustainable future.
Language: Английский
Citations
0
The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 889 - 903
Published: Jan. 18, 2025
Electrochemical nitrogen conversion for ammonia (NH3) synthesis, driven by renewable electricity, offers a sustainable alternative to the traditional Haber-Bosch process. However, this process remains limited low Faradaic efficiency (FE) and NH3 yield. Although transition metals have been widely studied as catalysts synthesis through effective electron donation/back-donation mechanisms, there are challenges in electrochemical environments, including competitive hydrogen evolution reaction (HER) catalyst stability issues. In contrast, p-block elements show unique advantages light of higher selectivity activation chemical stability. The present article explores potential element-based active sites discussing their performance modulation strategies, future research directions from theoretical perspective.
Language: Английский
Citations
0
International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 106, P. 186 - 193
Published: Feb. 2, 2025
Language: Английский
Citations
0