Scholarlink

<p>This study systematically investigates the reduction mechanism of CoAl<sub>2</sub>O<sub>4</sub> (100) catalyst in H<sub>2</sub>-selective catalytic reduction (SCR) of NO<sub>x</sub> using density functional theory (DFT) calculations. The results show that H atoms adsorbed on the three-coordinated oxygen atoms (O<sub>3C</sub>) of the CoAl<sub>2</sub>O<sub>4</sub> (100) surface exhibit the highest stability, thereby forming Lewis acid sites favorable for NO adsorption. On the CoAl<sub>2</sub>O<sub>4</sub> (100) O<sub>3C</sub> site pre-adsorbed with H, the dissociation barrier of NO is reduced to 0.43&#xa0;eV, significantly lower than that on the H-free surface (1.54&#xa0;eV). The analysis of H<sub>2</sub>O and N<sub>2</sub> formation pathways reveals low adsorption energies, enabling easy desorption of products from the CoAl<sub>2</sub>O<sub>4</sub> (100) surface. The formation and desorption of N<sub>2</sub>O, a by-product, have high energy barriers, suggesting an extremely low probability of N<sub>2</sub>O generation in SCR and good selectivity of the catalyst. Moreover, the CoAl<sub>2</sub>O<sub>4</sub> (100) surface shows excellent water tolerance but poor tolerance to sulfur, providing crucial references for future optimization of CoAl<sub>2</sub>O<sub>4</sub> catalysts.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Density functional theory study of CoAl2O4 (100) catalyst for H2-selective catalytic reduction of nitrogen oxides

  • 期刊论文

  • 发表日期：

    2025年9月29日

查看全文
  • Chengliao Deng,
  • Xu Wang,
  • Jianchen Lu,
  • Han Fu,
  • Yuzhou Zhao,
  • Kai Fan,
  • Jianwen Su,
  • Jinming Cai,
  • Xiaoming Cai,
  • Honglin Tan

摘要

This study systematically investigates the reduction mechanism of CoAl2O4 (100) catalyst in H2-selective catalytic reduction (SCR) of NOx using density functional theory (DFT) calculations. The results show that H atoms adsorbed on the three-coordinated oxygen atoms (O3C) of the CoAl2O4 (100) surface exhibit the highest stability, thereby forming Lewis acid sites favorable for NO adsorption. On the CoAl2O4 (100) O3C site pre-adsorbed with H, the dissociation barrier of NO is reduced to 0.43 eV, significantly lower than that on the H-free surface (1.54 eV). The analysis of H2O and N2 formation pathways reveals low adsorption energies, enabling easy desorption of products from the CoAl2O4 (100) surface. The formation and desorption of N2O, a by-product, have high energy barriers, suggesting an extremely low probability of N2O generation in SCR and good selectivity of the catalyst. Moreover, the CoAl2O4 (100) surface shows excellent water tolerance but poor tolerance to sulfur, providing crucial references for future optimization of CoAl2O4 catalysts.