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

High valence Ni3+ was introduced into MoO2 to improve its performance of electrocatalytic N2 reduction to NH3 DOI
Xuemei Gao, Huimin Yang, Jiaqi Yang

et al.

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: 57, P. 105740 - 105740

Published: Jan. 1, 2025

Language: Английский

Citations

2
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