PlumX Metrics
Embed PlumX Metrics

DFT study on the reaction mechanism of N 2 O reduction with CO catalyzed by char

Fuel, ISSN: 0016-2361, Vol: 254, Page: 115666
2019
  • 60
    Citations
  • 0
    Usage
  • 16
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    60
    • Citation Indexes
      60
  • Captures
    16

Article Description

The effect of char during the heterogeneous reduction of N 2 O by CO has been studied using density functional theory (DFT). The armchair and zigzag configurations with six and seven aromatic ring clusters are selected as the carbonaceous surfaces. The calculation results show that heterogeneous reduction of N 2 O by CO on char surface undergoes two stages: N 2 O reduction and residual oxygen desorption. Char has a significant catalytic effect on the reduction of N 2 O by CO, which not only provides reactive sites for CO and N 2 O but also significantly reduces the activation energy of N 2 O reduction. On the one hand, the presence of CO significantly reduces the activation energy of N 2 desorption on the char surface, and synergize with char to promote N 2 O reduction. On the other hand, it significantly reduces the activation energy of CO 2 desorption and is beneficial to CO 2 release. Char edge types have different catalytic effects on N 2 O heterogeneous reduction, and zigzag char is more advantageous in kinetics than armchair char. This study makes contributions to enrich the mechanisms of N 2 O reduction during combustion.

Provide Feedback

Have ideas for a new metric? Would you like to see something else here?Let us know