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

Authors:
Open Access
Publisher website
Google Scholar
Abstract
Theoretical and experimental investigations have shown that biochar, following KOH activation, enhances the efficiency of NO removal. Similarly, NaOH activation also improves NO removal efficiency, although the underlying mechanism remains unclear. In this study, zigzag configurations were employed as biochar models. Density functional theory (DFT) was utilized to examine how Li and Na single adsorption and OH co-adsorption affect the reaction pathways of NO reduction on the biochar surface. The rate constants for all reaction-determining steps (RDSs) within a temperature range of 200 to 1000 K were calculated using conventional transition state theory (TST). The results indicate a decrease in the activation energy for NO reduction reactions on biochar when activated by Li and Na adsorption, thus highlighting their beneficial role in NO reduction. Compared to the case with Na activation, Li-activated biochar exhibited superior performance in terms of the NO elimination rate. Furthermore, upon the adsorption of the OH functional group onto the Li-decorated and Na-decorated biochar models (LiOH-decorated and NaOH-decorated chars), the RDS energy barriers were higher than those of Li and Na single adsorption but easily overcome, suggesting effective NO reduction. In conclusion, Li-decorated biochar showed the highest reactivity due to its low RDS barrier and exothermic reaction on the surface.
Funding Information
  • National Natural Science Foundation of China (21968032, 22165025, 31920230003, 31920230022, 31920230023, 31920220063, 1110130139, 1110130141, 2019SJYLZY-08, 2021SJCXCYXM-01, 2021SJCXCYTD-01)
  • Basic scientific research expenses for the central universities (21968032, 22165025, 31920230003, 31920230022, 31920230023, 31920220063, 1110130139, 1110130141, 2019SJYLZY-08, 2021SJCXCYXM-01, 2021SJCXCYTD-01)
  • Chemistry Discipline Innovation Team of Northwest Minzu University (21968032, 22165025, 31920230003, 31920230022, 31920230023, 31920220063, 1110130139, 1110130141, 2019SJYLZY-08, 2021SJCXCYXM-01, 2021SJCXCYTD-01)
  • provincial first-class professional construction (21968032, 22165025, 31920230003, 31920230022, 31920230023, 31920220063, 1110130139, 1110130141, 2019SJYLZY-08, 2021SJCXCYXM-01, 2021SJCXCYTD-01)
  • Innovation and Entrepreneurship Education Reform Project of Gansu Provincial School of Higher Education (21968032, 22165025, 31920230003, 31920230022, 31920230023, 31920220063, 1110130139, 1110130141, 2019SJYLZY-08, 2021SJCXCYXM-01, 2021SJCXCYTD-01)

This publication has 54 references indexed in Scilit: