Cited by Promoting Activation of N2 and H2o Via Dual Active Sites Synergistically for Efficient Photocatalytic Ammonia Synthesis

Oxygen and Bromine Vacancies Synergistically Induce Local Polarization Electric Field for Enhanced Photocatalytic Nitrogen Fixation on BiOBr DOI

Zhong Yuan Zhou,

Hengjian Zhang,

Ya-Ying Yang

et al.

ACS Catalysis, Journal Year: 2025, Volume and Issue: unknown, P. 6334 - 6345

Published: April 4, 2025

Language: Английский

Citations

One–step synthesis of sheet–like ZnIn2S4 with exposed (110) facet for efficient reduction of Cr(VI) under visible light DOI

Yali Song, Cai‐Rong Yang, Xiaoyu Wen

et al.

Journal of Alloys and Compounds, Journal Year: 2025, Volume and Issue: unknown, P. 180316 - 180316

Published: April 1, 2025

Language: Английский

Citations

Leveraging Quantum Chemistry and Machine Learning for the Design of Low-Valent Transition Metal Catalysts in Nitrogen to Ammonia Conversion DOI

Chandrasekhar Nettem, Arpita Mondal, Gopalan Rajaraman

et al.

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: May 2, 2025

The conversion of N2 to NH3 under ambient conditions is a major goal in sustainable chemistry. Homogeneous catalysts, particularly those employing cyclic(alkyl)(amino)carbene (CAAC) ligands, have demonstrated promise stabilizing low-valent Fe centers, yet industrial-level turnover numbers (TONs) and frequencies (TOFs) remain unmet. Here, we integrate quantum chemistry, molecular dynamics, machine learning (ML) uncover mechanistic features governing nitrogen reduction reaction (NRR) activity guide catalyst design. Density functional theory (DFT) ab initio dynamics reveal that [Fe(CAAC)2] leverages redox noninnocent CAAC ligands stabilize Fe(I) ([FeI(CAAC)2·-]), with strong antiferromagnetic coupling (JFe-CAAC = -1817 cm-1). Flexibility bulky Dipp groups found hinder binding, rationalizing experimental observations. exothermic formation [(CAAC(H))2Fe] (ΔG -4.5 kJ/mol) situ generated H2 exposure rationalizes the lower TON observed via deactivation. ML models trained on descriptors such as M-C bond lengths, spin density, frontier orbital energies identify distance key predictor reactivity. A composite free energy metric (ΔGtot) encompassing cis-trans isomerization (ΔG10), binding (ΔG20), first step (ΔG30) enables ranking candidate catalysts. Moreover, Ti V complexes show lowest ΔGtot (24-60 kJ/mol), while late transition coinage metals exceed 120 kJ/mol, correlating activity. By providing unprecedented insights into interplay among ligand design, metal choice, catalytic efficiency, this work lays critical foundation for rational design homogeneous NRR implications advancing ammonia production technologies.

Language: Английский

Citations

Promoting activation of N2 and H2O via dual active sites synergistically for efficient photocatalytic ammonia synthesis DOI

Hao Du,

Huimin Li,

Zufan Yang

et al.

Journal of Catalysis, Journal Year: 2025, Volume and Issue: unknown, P. 116197 - 116197

Published: May 1, 2025

Language: Английский

Citations

Sustainable visible-light-induced degradation of antibiotic and dye pollutants in water bodies using a 2D Ti3C2 MXene-supported CoAl-LDH/Bi2MoO6 ternary heterostructure with a synergistic 2D/2D/2D hybrid configuration and S-scheme charge transfer DOI

Dong‐Eun Lee, M. Satyanarayana, Wan‐Kuen Jo

et al.

Journal of Water Process Engineering, Journal Year: 2025, Volume and Issue: 75, P. 107868 - 107868

Published: May 9, 2025

Language: Английский

Citations

Direct Z-scheme heterojunctions with perylenetetracarboxylic diimide decorated amino-rich porous g-C3N4 nanosheets for metal-free photocatalytic N2 fixation DOI

Donghui Cui,

Xue Yang,

Yu Liu

et al.

Separation and Purification Technology, Journal Year: 2024, Volume and Issue: 356, P. 130035 - 130035

Published: Oct. 8, 2024

Language: Английский

Citations

Electrocatalytic Ammonia Production from Nitrogen with Enhanced Faradaic Efficiency Using Nanostructured Bi₂MoO₆ DOI

Sthitapragyan Patnaik,

Debabrata Pradhan

ACS Sustainable Chemistry & Engineering, Journal Year: 2024, Volume and Issue: 12(42), P. 15551 - 15561

Published: Oct. 8, 2024

Electrochemical nitrogen reduction reaction (ENRR) under ambient conditions is anticipated as a viable green substitute to the commercial Haber–Bosch process. However, ENRR severely limited by slow production rate of ammonia, which highly dependent on electrocatalysts used. An efficient electrocatalyst for crucial greener ammonia production. Herein, solvothermal method demonstrated synthesize Bi2MoO6 nanostructures using 2-propanol and ethylene glycol solvents varying volume ratios. The results show that solvent has significant impact morphologies other parameters, including surface area, charge transfer phenomena, electrocatalytic properties, determine optimized catalyst fantastic faradaic efficiency 19.0% an NH3 yield 24.9 μg h–1 mgcat.–1 at −0.6 V vs reversible hydrogen electrode are much higher than those any independent been previously reported. Moreover, synthesized exhibits exceptional durability confirmed through chronoamperometry recycling tests.

Language: Английский

Citations

Ru-doped Aurivillius phase perovskites Bi4Ti3O12 for boosting photo-redox of N2 in photocatalytic nitrogen fixation DOI

Swe Jyan Teh, Choe Earn Choong, Eun Ha Choi

et al.

Applied Surface Science, Journal Year: 2024, Volume and Issue: unknown, P. 161890 - 161890

Published: Nov. 1, 2024

Language: Английский

Citations

Plasma-induced Fe-doped zeolitic imidazolate framework-8 derived P-Fe-N3C for enhanced phenol degradation DOI

Ke Lü,

Mingyue Xia,

Chaojun Chen

et al.

Journal of Colloid and Interface Science, Journal Year: 2024, Volume and Issue: 682, P. 643 - 652

Published: Nov. 30, 2024

Language: Английский

Citations

Promoting Activation of N2 and H2o Via Dual Active Sites Synergistically for Efficient Photocatalytic Ammonia Synthesis DOI

Guanhua Zhang, Hao Du, Huimin Li

et al.

Published: Jan. 1, 2024

Language: Английский

Citations