Density Functional Theory Investigation on the Adsorption Reduction of No2 on the Biochar Surface: The Effect of Potassium

49 Pages Posted: 19 Oct 2023

See all articles by Tong Hao

Tong Hao

Chinese Research Academy of Environmental Sciences

Jinyuan Jiang

Chinese Research Academy of Environmental Sciences

Lihong Wei

Shenyang Aerospace University

Qian Zhou

Shenyang Aerospace University

Hui Liu

Harbin Institute of Technology

Haoyang Song

Chinese Research Academy of Environmental Sciences

Yiting Pan

Beijing Institute of Metrology

Dongni Shi

Chinese Research Academy of Environmental Sciences

Multiple version iconThere are 2 versions of this paper

Abstract

With the purpose of providing theoretical guidance to assist in regulating NOx emissions, a thorough understanding of the catalytic mechanism of NO2 adsorption reduction on the surface of the carbon material under the impact of K in biochar can be of significance. Through density functional theory (DFT) calculations, two reaction routes including various zigzag and armchair edge biochar models are identified, indicating the changes in the structure of intermediates and the influence mechanism of the K presence. Mayer bond order analysis and wave function analysis is used to investigate a new discovery that the formation process of the pentagon–heptagon reconstruction at zigzag edges (zz-57 edges structure) and the desorption process of CO from the seven-membered ring with an oxygen atom. According to calculation results, the K catalyzes the process in three ways: facilitating the disconnection of N–O bond, the desorption of NO, and the CO2 dissociation, and brings about a decrease in the highest energy barrier for the NO2 reaction path on two char edge models by 48.04% and 39.85%. Thermodynamic and kinetic analysis indicates that the addition of K enhances the upper limit and the maximum reaction rate of the reaction path.

Keywords: Potassium (K), NO2 adsorption reduction, CO desorption, the zz-57 edges structure, Density functional theory (DFT), biochar

Suggested Citation

Hao, Tong and Jiang, Jinyuan and Wei, Lihong and Zhou, Qian and Liu, Hui and Song, Haoyang and Pan, Yiting and Shi, Dongni, Density Functional Theory Investigation on the Adsorption Reduction of No2 on the Biochar Surface: The Effect of Potassium. Available at SSRN: https://ssrn.com/abstract=4607408 or http://dx.doi.org/10.2139/ssrn.4607408

Tong Hao (Contact Author)

Chinese Research Academy of Environmental Sciences ( email )

China

Jinyuan Jiang

Chinese Research Academy of Environmental Sciences ( email )

China

Lihong Wei

Shenyang Aerospace University ( email )

37 Daoyi S St
Shenyang
China

Qian Zhou

Shenyang Aerospace University ( email )

37 Daoyi S St
Shenyang
China

Hui Liu

Harbin Institute of Technology ( email )

92 West Dazhi Street
Nan Gang District
Harbin, 150001
China

Haoyang Song

Chinese Research Academy of Environmental Sciences ( email )

China

Yiting Pan

Beijing Institute of Metrology ( email )

China

Dongni Shi

Chinese Research Academy of Environmental Sciences ( email )

China

Do you have a job opening that you would like to promote on SSRN?

Paper statistics

Downloads
46
Abstract Views
207
PlumX Metrics