Enhancing electrocatalytic nitrogen fixation over core-shell P-Sb₂S₃/MoS₂ heterojunction by vacancy and interface...

Area of Science:

• Materials Science
• Electrochemistry
• Catalysis

Background:

• Electrochemical ammonia synthesis offers a sustainable alternative to traditional nitrogen fixation methods.
• Developing highly efficient electrocatalysts remains a key challenge for practical applications.
• Interface and vacancy engineering are emerging strategies to enhance catalyst performance.

Purpose of the Study:

• To design and synthesize a novel phosphorus-doped core-shell heterojunction catalyst (P-Sb2S3/MoS2) for enhanced electrochemical nitrogen reduction reaction (NRR).
• To investigate the effects of interface and vacancy engineering on the electronic structure and catalytic activity of the designed material.
• To evaluate the ammonia production rate and Faraday efficiency of the P-Sb2S3/MoS2 catalyst.

Main Methods:

• Synthesis of a P-Sb2S3/MoS2 core-shell heterojunction via combined interface and vacancy engineering.
• Density Functional Theory (DFT) calculations to analyze the electronic structure, built-in electric field, and nitrogen adsorption.
• Electrochemical characterization to measure ammonia production rate and Faraday efficiency.

Main Results:

• The Sb2S3/MoS2 heterojunction formation created a built-in electric field, accelerating electron flow.
• Phosphorus doping induced sulfur vacancies, significantly improving nitrogen adsorption.
• The P-Sb2S3/MoS2 catalyst achieved an ammonia production rate of 41.22 μg·h⁻¹·mg⁻¹cat and a Faraday efficiency of 15.70%.

Conclusions:

• The P-Sb2S3/MoS2 heterojunction demonstrates excellent performance for electrochemical ammonia synthesis.
• Interface and vacancy engineering are effective strategies for designing advanced electrocatalysts.
• This work provides a new avenue for catalyst development in electrocatalytic nitrogen reduction.