A DFT Study: Single Transition Metal Atom Doped MoS2 as Efficient Electrocatalysts for the Nitrogen Reduction Reaction DOI
Xiaoyu Luo, Yu Zhang,

Xun Qi

et al.

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

Published: May 15, 2025

Language: Английский

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
Efficient electrocatalytic N2 fixation over BC3N2 monolayer: A computational screening of single-atom catalysts DOI
Chaozheng He, Ye Shen, Long Lin

et al.

Molecular Catalysis, Journal Year: 2025, Volume and Issue: 577, P. 114931 - 114931

Published: March 5, 2025

Language: Английский

Citations

0
Effects of Pdn (n=1–4) doped WS2 monolayer on gas adsorption and electronic behavior: A first principles investigation DOI

Chenmeng Liu,

Ming‐Han Li,

Xi Luo

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 127, P. 608 - 619

Published: April 15, 2025

Language: Английский

Citations

0
Design of Optimal Dual-Atom Catalysts for Electrocatalytic Urea Production: A Combination of First-Principles Calculations and Machine Learning DOI
Zhouhao Zhu,

Shaojie Jing,

Zidong Wang

et al.

Nano Energy, Journal Year: 2025, Volume and Issue: unknown, P. 111141 - 111141

Published: May 1, 2025

Language: Английский

Citations

0
Design and Optimization of Diatomic Catalysts with Synergistic Effects for Enhanced OER and ORR Performance: Insights from a TM1TM2N8@BPN Electrocatalyst DOI
Wenting Li, Wenjun Xiao, Gang Wang

et al.

Journal of Alloys and Compounds, Journal Year: 2025, Volume and Issue: unknown, P. 180961 - 180961

Published: May 1, 2025

Language: Английский

Citations

0
A DFT Study: Single Transition Metal Atom Doped MoS2 as Efficient Electrocatalysts for the Nitrogen Reduction Reaction DOI
Xiaoyu Luo, Yu Zhang,

Xun Qi

et al.

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

Published: May 15, 2025

Language: Английский

Citations

0