High Throughput Screening and Effective Optimization Strategy of WO3-Supported Single-Atom Catalysts for Electrocatalytic Nitrogen Reduction Reaction DOI

Wen Jun Gan,

Xiaofang Zhang, Qineng Xia

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 13, 2024

Language: Английский

Modulating electronic structure via heterojunction engineering for enhanced electrocatalytic nitrogen fixation on FeS2/Bi2S3 DOI
Xin Wang, Xin‐Hao Li,

Abing Guo

et al.

Journal of Alloys and Compounds, Journal Year: 2025, Volume and Issue: 1014, P. 178680 - 178680

Published: Jan. 15, 2025

Language: Английский

Citations

0
Tunable N2 Fixation Enabled by Ferroelectric Switching in Doped Graphene/In2Se3 Dual-Atom Catalysts DOI Creative Commons

Mohammad Amin Akhound,

Maryam Soleimani, Mahdi Pourfath

et al.

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

Published: Feb. 27, 2025

The electrochemical nitrogen reduction reaction (NRR) provides a sustainable alternative to ammonia synthesis. However, the development of catalysts with high activity and selectivity under ambient conditions remains significant challenge. In this work, we propose class dual-atom (DACs), consisting two metal atoms embedded in nitrogen-doped porous graphene (M2NPG) supported on ferroelectric α-In2Se3 monolayer. Using density functional theory (DFT) calculations, explore effect polarization switching structural stability, catalytic performance, mechanisms these DACs. By computationally screening 27 as active sites, identify four promising candidates (V, Co, Ru, Ta) V2NPG@In2Se3 standing out due its exceptional properties. precise control NRR pathways, along tunable limiting potentials selective product formation, can be achieved through combination low potential, abundant behavior, against hydrogen evolution (HER) highlights potential traditional single-atom catalysts. This work demonstrates versatile strategy for integrating DACs materials, offering valuable insights into designing next-generation beyond.

Language: Английский

Citations

0
Electrocatalytic nitrogen reduction performance of Fe-doped C3BN2 monolayers constructed via vacancy engineering: Insights from DFT studies DOI
Xiaoqian Lin, Xin Zhang,

Peng-Bin Pan

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 130, P. 230 - 241

Published: April 27, 2025

Language: Английский

Citations

0
Atomic Ru clusters supported on CeO2(110) for effectively catalyzing the electrochemical N2 reduction reaction: insights from density functional theory DOI
Heng Cao, Shulan Zhou

New Journal of Chemistry, Journal Year: 2024, Volume and Issue: 48(13), P. 5919 - 5929

Published: Jan. 1, 2024

The electrochemical nitrogen reduction reaction on Ru 3 /CeO 2 (110).

Language: Английский

Citations

2
An effective descriptor for identifying the electrocatalytic activity and selectivity of bilayer carbon-based heterojunction catalysts DOI
Lei Yang, Jiake Fan, Weihua Zhu

et al.

Carbon, Journal Year: 2024, Volume and Issue: 222, P. 119006 - 119006

Published: March 1, 2024

Language: Английский

Citations

2
Recent Developments of Dual Single‐Atom Catalysts for Nitrogen Reduction Reaction DOI

Mengfang Liang,

Xiaodong Shao, Hyoyoung Lee

et al.

Chemistry - A European Journal, Journal Year: 2023, Volume and Issue: 30(2)

Published: Sept. 28, 2023

Ammonia is vital for fertilizer production, hydrogen storage, and alternative fuels. The conventional Haber-Bosch process ammonia production energy-intensive environmentally harmful. Designing friendly low-energy consumption strategies electrocatalytic N

Language: Английский

Citations

6
Single Ru Atom Supported on B-Doped Graphyne as an Efficient Electrocatalyst for the Nitrogen Reduction Reaction DOI
Min Li,

Sha Han,

Caijuan Xia

et al.

Catalysis Letters, Journal Year: 2023, Volume and Issue: 154(6), P. 2597 - 2605

Published: Dec. 29, 2023

Language: Английский

Citations

5
Single-atom catalysts based on polarization switching of ferroelectric In2Se3 for N2 reduction DOI
Nan Mu,

Tingting Bo,

Yugao Hu

et al.

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION), Journal Year: 2024, Volume and Issue: 63, P. 244 - 257

Published: Aug. 1, 2024

Language: Английский

Citations

1
Regulating Excess Electrons in Reducible Metal Oxides for Enhanced Oxygen Evolution Reaction Activity: A Mini‐Review DOI
Xiang Huang,

Hu Xu

ChemPhysChem, Journal Year: 2024, Volume and Issue: 25(6)

Published: Feb. 2, 2024

Identifying a universal activity descriptor for metal oxides, akin to the d-band center transition metals, remains significant challenge in catalyst design, largely due intricate electronic structures of oxides. This review highlights major advancement formulating number excess electrons (NEE) as an oxygen evolution reaction (OER) on reducible oxide surfaces. We elaborate quantitative relationship between NEE and adsorption properties OER intermediates, unveil decisive role octet rule performance these insight provides robust theoretical basis designing effective catalysts. Moreover, we discuss critical experimental evidence supporting this theory summarize recent advances employing guiding principle developing highly efficient catalysts experimentally.

Language: Английский

Citations

0
High Throughput Screening and Effective Optimization Strategy of WO3-Supported Single-Atom Catalysts for Electrocatalytic Nitrogen Reduction Reaction DOI

Wen Jun Gan,

Xiaofang Zhang, Qineng Xia

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 13, 2024

Language: Английский

Citations

0