The Effect of Nitrogen- and Oxygen-Containing Functional Groups on C 2 H 6 /SO 2 /NO Adsorption: A Density Functional Theory Study

Lei Zhang, Shuhui Zhang (), Shaofeng Xu, Xiaohan Ren (), Yan Zhang, Fan Cao, Qie Sun, Ronald Wennersten and Li Yang
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Lei Zhang: Department of Thermal Engineering, Shandong Jianzhu University, Jinan 250101, China
Shuhui Zhang: Institute of Thermal Science and Technology, Shandong University, Jinan 250061, China
Shaofeng Xu: Institute of Thermal Science and Technology, Shandong University, Jinan 250061, China
Xiaohan Ren: Institute of Thermal Science and Technology, Shandong University, Jinan 250061, China
Yan Zhang: School of Engineering, Ocean University of China, Qingdao 266100, China
Fan Cao: School of Materials Science and Engineering, Shandong Jianzhu University, Jinan 250101, China
Qie Sun: Institute of Thermal Science and Technology, Shandong University, Jinan 250061, China
Ronald Wennersten: Institute of Thermal Science and Technology, Shandong University, Jinan 250061, China
Li Yang: School of Energy and Power, Shenyang Institute of Engineering, Shenyang 110136, China

Energies, 2023, vol. 16, issue 22, 1-13

Abstract: This paper investigates the mechanism of nitrogen- and oxygen-containing functional groups in the collaborative adsorption of harmful gases by activated carbon through numerical simulation. The aim is to provide theoretical guidance for the industrial production of high-performance and universally applicable activated carbon. By employing density functional theory, we explore the impact of pyridine, pyrrole, carboxyl, and carbonyl groups on the co-adsorption of C 2 H 6 /SO 2 /NO by activated carbon through analyzing surface electrostatic potential (ESP), physical adsorption energy, and non-covalent interaction. The findings demonstrate that the presence of nitrogen- and oxygen-containing functional groups within activated carbon surfaces enhances their polarity, while simultaneously forming strong non-covalent interactions with C 2 H 6 and SO 2 . The N-atom of NO can form a strong C-N ionic bond with the C-atom of the benzene ring. The adsorption site of NO is influenced by the nitrogen- and oxygen-containing functional groups. On an activated carbon model containing a pyrrole functional group, NO exhibits meta-adsorption behavior, while on activated carbon with pyridine, carboxyl, and carbonyl groups, it shows ortho-adsorption characteristics. The interaction between C 2 H 6 and SO 2 , as well as NO, primarily involves the H-bond, whereas the interaction between SO 2 and NO is predominantly driven by dipole–dipole interactions. These intermolecular forces significantly contribute to the mutual adsorption of these molecules.

Keywords: adsorption; functional group; density functional theory; C 2 H 6; SO 2; NO (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
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