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Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N to NH: A density functional theory study

Journal of Materials Chemistry A, ISSN: 2050-7496, Vol: 7, Issue: 24, Page: 14510-14518
2019
  • 143
    Citations
  • 0
    Usage
  • 75
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    143
    • Citation Indexes
      143
  • Captures
    75

Article Description

Nitrogen conversion into ammonia is a crucial reaction for many industrial manufacturing processes, but it is a challenging chemical reaction to achieve under ambient conditions. Herein, by using of density functional theory (DFT), we present a conductive metal-organic framework (MOF), which is based on an earth abundant element molybdenum and is used as an electrocatalyst for the nitrogen reduction reaction (NRR). With a highly ordered structure and feasibility in real applications, the Mo-based MOF, among a series newly fabricated 2D MOFs, exhibits an excellent catalytic performance for conversion of N into NH at room temperature with a very low overpotential of 0.18 V. This report provides atomic level insights to experimental researchers that the newly fabricated 2D MOFs with non-noble metals can be used as an efficient electrocatalyst for the NRR under mild conditions.

Bibliographic Details

Qianyi Cui; Gangqiang Qin; Qiao Sun; Weihua Wang; K. R. Geethalakshmi; Aijun Du

Royal Society of Chemistry (RSC)

Chemistry; Energy; Materials Science

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