Nitrogen Reduction Reaction: Heteronuclear Double‐Atom Electrocatalysts

Small Structures, Journal Year: 2023, Volume and Issue: 4(4)

Published: Jan. 17, 2023

Heteronuclear dual‐site catalysts (HDACs), inspired from single‐atom catalyst, have been proposed as advanced alternatives of noble metal especially toward nitrogen reduction reaction (NRR). However, the search for favorable candidates with both promising NH 3 yield and Faradaic efficiency is still challenging, due to limited experimentally available bi‐metal pairs lack thorough understanding design criteria. Herein, by theoretical screening a family M/Fe combinations (M = Sc, Ti, V, Cr, Mn, Co, Ni), atomically dispersed binary V/Fe architecture anchored on nitrogen‐doped carbon matrix (VFe/NC) small limiting potential (0.39 V) high selectivity over hydrogen evolution (HER). Owing perfect matching N 2 antibonding state, V d z orbitals, “push” electrons into adsorbed stats simultaneously Fe yz “pull” extra back. Benefiting synergistic effect dual‐active sites, an outstanding 73.44 μg h −1 mg cat (8070.32 VFe ) excellent 43% are achieved, overwhelming literature‐reported atomic‐level catalysts. This study promotes development HDACs that capable rate accompanied efficiency.

Language: Английский

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Advancements in Electrocatalytic Nitrogen Reduction Reaction: A Review on the Role of Catalyst Electronic Structure and Design Strategies

ACS Applied Nano Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 5, 2025

Language: Английский

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Charge transfer and vacancy engineering of Fe2O3 nanoparticle catalysts for highly selective N2 reduction towards NH3 synthesis

Journal of Colloid and Interface Science, Journal Year: 2023, Volume and Issue: 647, P. 354 - 363

Published: May 22, 2023

Language: Английский

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密度泛函理论在氮还原反应催化剂设计中的应用进 展

Science China Materials, Journal Year: 2024, Volume and Issue: 67(4), P. 1101 - 1123

Published: March 19, 2024

Language: Английский

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NH₃ Synthesis via Electrocatalytic N₂ Reduction Reaction on the Defective Surfaces of Nb₂Mo₂C₃T_x MXenes: Theoretical and Experimental Studies

Energy & Fuels, Journal Year: 2024, Volume and Issue: 38(13), P. 11815 - 11823

Published: June 12, 2024

Electrocatalytic N2 reduction reaction (NRR) is a low-cost and environmental friendly strategy for NH3 synthesis but yet needs more fundamental applied research. Herein, we explored the NRR activity of bimetal Nb2Mo2C3Tx MXene catalyst via both theoretical experimental studies. Density functional theory calculations revealed that horizontal adsorption can be most stable mode molecule, alternating mechanism showed downhill free energy input all through reaction. More importantly, surface Nb Mo terminations MXenes facilitate demonstrate comparable to benchmark Ru. In experiment, achieved an yield 20.77 μg h–1 mgcat–1 high Faraday efficiency 31.0%, demonstrating excellent selectivity durability. Internal carbon layers ensured fast electron transfer avoided self-aggregation active sites. Structural defects also played important role in its because formation vast unsaturated Nb/Mo atoms.

Language: Английский

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Emerging Role of p‐Block Element in Catalyzing Electrochemical NO_x Reduction to Ammonia: A Theoretical Perspective

Advanced Functional Materials, Journal Year: 2024, Volume and Issue: 34(40)

Published: May 14, 2024

Abstract Fixing earth‐abundant nitrogen elements into essential compounds is one of the ultimate issues for mankind. Electrochemical fixation regarded as promising to replace Haber‐Bosch (HB) process at current stage. However, direct N 2 found skeptical recently due stable chemical properties molecule. In this regard, more reactive oxides (NO x ) species came light an alternative sources. Since NO most prevalent pollutants in wastewater, it also desired that reduction can transform these detrimental ingredients value‐added products such ammonia. Like other reactions, performance electrochemical ammonia (eNO RA) has a strong relation with catalysts. Previously, catalyst design eNO RA dominantly based on transition metals. The role p‐block not fully realized until very recent years. perspective, up‐to‐date advances p‐block‐contained catalysts are concluded, specifically classified and discussed. Several strategies introduced delicately investigate interaction between species. At end, some dilemmas potential opportunities proposed achieve comprehensive understanding toward developing high‐efficient electrocatalyst RA.

Language: Английский

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Theoretical insights of nitrate reduction to ammonia on partially reduced In2O3 surfaces

Molecular Catalysis, Journal Year: 2025, Volume and Issue: 577, P. 114991 - 114991

Published: March 6, 2025

Language: Английский

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An Ab-initio Theoretical Investigation on Janus WSeTe for Environmental Pollutant Gas Sensing –The Effect of Chalcogen vacancies on Molecular Adsorption and Transduction

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106573 - 106573

Published: April 1, 2025

Language: Английский

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Ammonia Synthesis over Fe‐Supported Catalysts Mediated by Face‐Sharing Nitrogen Sites in BaTiO_3−xN_y Oxynitride

ChemSusChem, Journal Year: 2023, Volume and Issue: 16(22)

Published: May 27, 2023

Nitride and hydride materials have been proposed as active supports for the loading of transition metal catalysts in thermal catalytic ammonia synthesis. However, contribution nitrogen or anions support to activity supported transition-metal is not well understood, especially Fe-based catalysts. Here, we report that hexagonal-BaTiO3-x Ny with vacancies at face-sharing sites acts a more efficient Fe synthesis than BaTiO3 BaTiO3-x Hx 260 °C 400 °C. Isotopic experiments, situ measurements, small inverse isotopic effect revealed molecules are activated formed interface between nanoparticles support. Nitrogen on can promote Ni catalysts, while electron donation suppression hydrogen poisoning by significant Ru Co systems.

Language: Английский

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Electrocatalytic nitrogen reduction reaction: recent advances in dual-atom catalysts for sustainable ammonia production

Catalysis Science & Technology, Journal Year: 2024, Volume and Issue: 14(14), P. 3820 - 3837

Published: Jan. 1, 2024

This review provides an overview of the recent developments in dual-atom catalysts (DACs) for electrochemical nitrogen reduction reaction.

Language: Английский

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