Catalytic mechanism of bi-alkali-metal-doped char in heterogeneous reduction of NO: A density functional theory study

Theoretical Study of the NO Reduction Mechanism on Biochar Surfaces Modified by Li and Na Single Adsorption and OH Co-Adsorption

“…Subsequently, the second adsorbate binds to the C 4 site through the formation of a single O 2 -C 4 bond, which requ an energy barrier as low as 3.67 kJ/mol and leads to the formation of a stable intermed (Li-IM2). The adsorption of two NO molecules releases a total energy of 556.64 kJ/mo computational studies conducted by Yang et al [12] and Hu et al [42], the energy rele upon the adsorption of two NO molecules was found to be 546 kJ/mol and 560 kJ/ respectively; however, decoration with a Li atom results in a higher energy release du NO adsorption, indicating greater stability for this structure. Finally, N 2 approaches…”

“…The adsorption of two NO molecules releases a total energy of 556.64 kJ/mol. In computational studies conducted by Yang et al [12] and Hu et al [42], the energy released upon the adsorption of two NO molecules was found to be 546 kJ/mol and 560 kJ/mol, respectively; however, decoration with a Li atom results in a higher energy release during NO adsorption, indicating greater stability for this structure. Finally, N 2 approaches N 1 , leading to the formation of the Li-TS2 transition state.…”

“…The majority of metal elements in biochar exist as oxides and salts. To streamline experimental time and cost while eliminating confounding factors, single-atom decoration has been widely utilized to mimic their influence on chemical reactions [12,43]. In light of the presence of unsaturated edge atoms possessing lone pair electrons within the char model, these atoms were employed as decora sites for Li and Na atoms (Figure 1b,c).…”

“…Additionally, utilizing H 2 O 2 for NO oxidation on an Fe-N 4 -C catalyst exhibits reduced reaction energy barriers and enables the efficient deep oxidation of NO [11]. However, findings revealed that biochar effectively converted NO to N 2 [12] while exhibiting a lower cost than SACs.…”