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Theoretical Study of the NO Reduction Mechanism on Biochar Surfaces Modified by Li and Na Single Adsorption and OH Co-Adsorption.
Qiong Su Fang Ren Mengmeng Lu Jinqin Zhao Xingchen Zhu

Molecules

January 2024

Article Synopsis
  • Biochar, when activated with KOH or NaOH, shows improved effectiveness in removing NO, but the mechanism for NaOH is not fully understood.
  • Density functional theory (DFT) was used to study how lithium (Li) and sodium (Na) interact with biochar, finding that their adsorption lowers the energy required for NO reduction reactions.
  • Li-activated biochar outperformed Na-activated biochar in NO removal due to a lower reaction barrier, while the presence of OH groups also participated effectively in the reduction process.
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