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<p>Hydrogen is an environmentally friendly, carbon-free fuel that produces only water as a by-product through oxygen reactions. Enhancing catalyst activity through an applied electric field presents a novel approach for designing high-performance single-atom catalysts. This study systematically investigates the adsorption and dehydrogenation mechanisms of NH₃ over transition metals (Cu and Mo) doped on CNT (6,0). The results show that NH₃ can stably adsorb on catalyst surfaces due to the unique partially filled d-orbital electronic structure of transition metals. The rate-determining step for NH₃ decomposition is the third hydrogen dissociation for Cu–CNT (6,0) and nitrogen associative desorption for Mo–CNT (6,0). A positive electric field enhances both NH₃ dehydrogenation and adsorption strength, while a negative field inhibits them. These findings offer crucial insights into the fundamental mechanisms of NH₃ decomposition on transition metal-doped carbon nanotubes (CNTs) and highlight the potential of electric-field-assisted catalysis in optimizing hydrogen production. By leveraging external fields to modulate catalytic activity, this approach opens up new possibilities for designing efficient and energy-saving catalysts, contributing to the advancement of the hydrogen economy and sustainable energy technologies.</p>

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Mechanisms of CNTs supported Cu/Mo catalysts on ammonia decomposition with an imposed electric field: a first-principle study

  • 期刊论文

  • 发表日期：

    2025年6月16日

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  • Bo Zhang,
  • Kangwei He,
  • Mingyue Zhao,
  • Zhixia He,
  • Xudong He,
  • Hongping Li

摘要

Hydrogen is an environmentally friendly, carbon-free fuel that produces only water as a by-product through oxygen reactions. Enhancing catalyst activity through an applied electric field presents a novel approach for designing high-performance single-atom catalysts. This study systematically investigates the adsorption and dehydrogenation mechanisms of NH₃ over transition metals (Cu and Mo) doped on CNT (6,0). The results show that NH₃ can stably adsorb on catalyst surfaces due to the unique partially filled d-orbital electronic structure of transition metals. The rate-determining step for NH₃ decomposition is the third hydrogen dissociation for Cu–CNT (6,0) and nitrogen associative desorption for Mo–CNT (6,0). A positive electric field enhances both NH₃ dehydrogenation and adsorption strength, while a negative field inhibits them. These findings offer crucial insights into the fundamental mechanisms of NH₃ decomposition on transition metal-doped carbon nanotubes (CNTs) and highlight the potential of electric-field-assisted catalysis in optimizing hydrogen production. By leveraging external fields to modulate catalytic activity, this approach opens up new possibilities for designing efficient and energy-saving catalysts, contributing to the advancement of the hydrogen economy and sustainable energy technologies.