Single transition atom-doped antimonene as a highly efficient electrocatalyst for the nitrogen reduction reaction: a DFT study

Shen, Xiaopeng; Liu, Chao; Zhang, Qinfang

doi:10.1039/d3ma00917c

Mater. Adv.

2024

DOI: 10.1039/d3ma00917c

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Single transition atom-doped antimonene as a highly efficient electrocatalyst for the nitrogen reduction reaction: a DFT study

Xiaopeng Shen,

Chao Liu,

Qinfang Zhang

Abstract: The synthesis of ammonia (NH3) through the electrocatalytic nitrogen reduction reaction (NRR) at ambient temperature and pressure provides a green low-carbon synthetic route for ammonia production.

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Cited by 2 publications

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Gel electrolyte design for nonflammable lithium-ion batteries with high-rate and high-voltage characteristics

Huang,

Zhang,

Hung

et al. 2024

Chemical Engineering Journal

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Gel electrolyte design for nonflammable lithium-ion batteries with high-rate and high-voltage characteristics

Huang,

Zhang,

Hung

et al. 2024

Chemical Engineering Journal

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Rational Design of Novel Single-Atom Catalysts of Transition-Metal-Doped 2D AlN Monolayer as Highly Effective Electrocatalysts for Nitrogen Reduction Reaction

Shen,

Zhang

2024

Molecules

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The single-atom catalysts (SACs) for the electrocatalytic nitrogen reduction reaction (NRR) have garnered significant attention in recent years. The NRR is regarded as a milder and greener approach to ammonia synthesis. The pursuit of highly efficient and selective electrocatalysts for the NRR continues to garner substantial interest, yet it poses a significant challenge. In this study, we employed density functional theory calculations to investigate the stability and catalytic activity of 29 transition metal atoms loaded on the two-dimensional (2D) AlN monolayer with Al monovacancy (TM@AlN) for the conversion of N2 to NH3. After screening the activity and selectivity of NRR, it was found that Os@AlN exhibited the highest activity for NRR with a very low limiting potential of −0.46 V along the distal pathway. The analysis of the related electronic structure, Bader charge, electron localization function, and PDOS revealed the origin of NRR activity from the perspective of energy and electronic properties. The high activity and selectivity towards the NRR of SACs are closely associated with the Os-3N coordination. Our findings have expanded the scope of designing innovative high-efficiency SACs for NRR.

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Single transition atom-doped antimonene as a highly efficient electrocatalyst for the nitrogen reduction reaction: a DFT study

Abstract: The synthesis of ammonia (NH3) through the electrocatalytic nitrogen reduction reaction (NRR) at ambient temperature and pressure provides a green low-carbon synthetic route for ammonia production.

Cited by 2 publications

References 102 publications

Gel electrolyte design for nonflammable lithium-ion batteries with high-rate and high-voltage characteristics

Gel electrolyte design for nonflammable lithium-ion batteries with high-rate and high-voltage characteristics

Rational Design of Novel Single-Atom Catalysts of Transition-Metal-Doped 2D AlN Monolayer as Highly Effective Electrocatalysts for Nitrogen Reduction Reaction

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