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

Author:

Su Qiong1,Ren Fang1ORCID,Lu Mengmeng1ORCID,Zhao Jinqin1ORCID,Zhu Xingchen1ORCID,Shen Tao1,Shen Yan2,Wang Yanbin1,Liang Junxi1ORCID

Affiliation:

1. Engineering Research Center of Biomass-Functional Composite Materials of Gansu Province, College of Chemical Engineering, Northwest Minzu University, Lanzhou 730030, China

2. College of Materials Science and Engineering, Nanjing Tech University, Nanjing 211800, China

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.

Funder

National Natural Science Foundation of China

Basic scientific research expenses for the central universities

Chemistry Discipline Innovation Team of Northwest Minzu University

provincial first-class professional construction

Innovation and Entrepreneurship Education Reform Project of Gansu Provincial School of Higher Education

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

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