A nanoflower-on-nanowire heterogeneous electrocatalyst for enhanced interfacial water activation in nitrate reduction reaction DOI
Jingwen Yu,

Yunliang Liu,

Cunhao Fan

et al.

Nano Research, Journal Year: 2024, Volume and Issue: 18(2), P. 94907135 - 94907135

Published: Dec. 16, 2024

Language: Английский

Regulating the d-Band Center of Metal–Organic Frameworks for Efficient Nitrate Reduction Reaction and Zinc-Nitrate Battery DOI

Yuanhui Yao,

Xiaofei Wei,

Haiqiao Zhou

et al.

ACS Catalysis, Journal Year: 2024, Volume and Issue: 14(21), P. 16205 - 16213

Published: Oct. 18, 2024

The electrochemical reduction of nitrate ions to valuable ammonia enables the recovery pollutants from industrial wastewater, thereby synchronously balancing nitrogen cycle and achieving NH3 production. However, currently reported electrocatalysts still suffer low yield rate, Faradaic inefficiency, partial current density. Herein, a strategy based on regulation d-band center by Ru doping is presented boost Theoretical calculations unravel that dopant in Ni metal–organic framework shifts neighboring sites upward, optimizing adsorption strength N-intermediates, resulting greatly enhanced reaction performance. synthesized Ru-doped rod array electrode delivers rate 1.31 mmol h–1 cm–2 efficiency 91.5% at −0.6 V versus reversible hydrogen electrode, as well good cycling stability. In view multielectron transfer electrocatalytic activity, Zn-NO3– battery assembled this Zn anode, which high open-circuit voltage 1.421 maximum output power density 4.99 mW cm–2, demonstrating potential application value.

Language: Английский

Citations

50
Advanced theoretical modeling methodologies for electrocatalyst design in sustainable energy conversion DOI Creative Commons
Tianyi Wang, Qilong Wu, Yun Han

et al.

Applied Physics Reviews, Journal Year: 2025, Volume and Issue: 12(1)

Published: Feb. 6, 2025

Electrochemical reactions are pivotal for energy conversion and storage to achieve a carbon-neutral sustainable society, optimal electrocatalysts essential their industrial applications. Theoretical modeling methodologies, such as density functional theory (DFT) molecular dynamics (MD), efficiently assess electrochemical reaction mechanisms electrocatalyst performance at atomic levels. However, its intrinsic algorithm limitations high computational costs large-scale systems generate gaps between experimental observations calculation simulation, restricting the accuracy efficiency of design. Combining machine learning (ML) is promising strategy accelerate development electrocatalysts. The ML-DFT frameworks establish accurate property–structure–performance relations predict verify novel electrocatalysts' properties performance, providing deep understanding mechanisms. ML-based methods also solution MD DFT. Moreover, integrating ML experiment characterization techniques represents cutting-edge approach insights into structural, electronic, chemical changes under working conditions. This review will summarize DFT current application status design in various conversions. underlying physical fundaments, advancements, challenges be summarized. Finally, future research directions prospects proposed guide revolution.

Language: Английский

Citations

2
A critical review on regulating multi-electron pathways of oxygen reduction reaction on modified carbon-catalysts for organic wastewater treatment DOI
Xifeng Lu, Pei Su, Ge Song

et al.

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 488, P. 150967 - 150967

Published: April 3, 2024

Language: Английский

Citations

8
Ni0.25Cu0.5Sn0.25 Nanometallic Glasses As Highly Efficient Catalyst for Electrochemical Nitrate Reduction to Ammonia DOI Creative Commons
Yang Liu, Shenglong Huang, Jiajia Lu

et al.

Advanced Functional Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 1, 2024

Abstract Electrochemical nitrate reduction to ammonia (NRA) is a promising approach for alleviating energy crisis and water pollution. Current NRA catalysts are challenged simultaneously improve the rate of adsorption desorption processes further increase total activity due Brønsted−Evans−Polanyi (BEP) relationships. Herein, two‐step Joule heating method utilized preparation Ni 0.25 Cu 0.5 Sn nanometallic glass containing synergistic catalytic sites enhance processes. Kelvin probe force microscopy reveals pronounced oscillatory behavior in surface potential glass, which an important feature site, empirical formula proposed quantitatively characterize its characteristic. In situ electrochemical Raman spectroscopy indicates promotion nickel tin atoms processes, respectively. DFT calculations demonstrated that presents wide range distributions favor multisite catalysis. The present work provides new ideas design understanding highly active catalysts.

Language: Английский

Citations

8
Covalent organic frameworks supported geminal-atom catalysts for upcycling nitrate into single-cell protein DOI

Jingdong Feng,

Wenda Zhang, Han Zhao

et al.

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 160681 - 160681

Published: Feb. 1, 2025

Language: Английский

Citations

1
Effective collective value-added recycling of nitrate and sulfion in wastewater via synergistic electrocatalysis of dual-active sites on copper-cobalt oxides DOI
Donglin Zhao, Song Wu, Yihan Zhang

et al.

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 163044 - 163044

Published: April 1, 2025

Language: Английский

Citations

1
Manipulating Superexchange Interaction of Ru–O–Fe Sites for Enhanced Electrocatalytic Nitrate-to-Ammonia Selectivity DOI

Mengyang Xia,

Chao Zhao, Hang Xiao

et al.

ACS Catalysis, Journal Year: 2024, Volume and Issue: 14(16), P. 12152 - 12162

Published: July 30, 2024

Fe-based catalysts are promising for electrochemical nitrate reduction, but their selectivity is limited by the multielectron/proton transfer reaction steps. Here, we propose optimizing eg-orbital electron occupancy regulating superexchange interaction of Fe site to improve NH3 production performance. Our experimental and theoretical prediction results confirmed that Ru–O–Fe sites in double perovskite iron oxides (LaFe0.9Ru0.1O3) have more significant interactions, mainly manifested O-anion-mediated from Ru cations. alters Fe's spin configuration through orbital hybridization, transitioning a high-spin (HS, eg ≈ 2) an intermediate-spin state (eg 1). This transition promotes NO3– adsorption lowers hydrogenation energy barrier *NO intermediate. Consequently, LaFe0.9Ru0.1O3 could efficiently convert NH3, achieving rates 0.75 mmol·h–1·cm–2 with Faraday efficiency 98.5%. Remarkably, was as high 90.7%, which represents almost best catalyst date.

Language: Английский

Citations

5
Recent advances in carbon-based catalysts for electrocatalytic nitrate reduction to ammonia DOI

Cuilian Sun,

Xiujing Xing, Jin Li

et al.

Carbon letters, Journal Year: 2024, Volume and Issue: 35(1), P. 1 - 19

Published: Aug. 22, 2024

Language: Английский

Citations

3
Electronic perturbation of Pd single-atom catalysts on graphdiyne derivatives toward effective electrocatalytic nitrate reduction DOI Creative Commons
Cheng Wang, Tao Song, Hao Dai

et al.

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

Published: March 1, 2025

Language: Английский

Citations

0
Emerging strategies for cathode materials toward high-performance microbial fuel cells based on E-Fenton principle DOI
Ruyan Chen, Xiaodan Liu, Yutong Liang

et al.

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 132662 - 132662

Published: March 1, 2025

Language: Английский

Citations

0