Na, Mg, and Ca as promoters for N2O adsorption on char surface: A theoretical study

被引：1

作者：

Yin, Yanshan ^{[1
]}

Yang, Rufan ^{[1
]}

Wang, Shuo ^{[1
]}

Liu, Shitong ^{[1
]}

Olet, Victor ^{[2
]}

Gu, Bo ^{[2
]}

Jansz, Janis ^{[2
]}

Xu, Yin ^{[3
]}

Qing, Mengxia ^{[1
]}

Liu, Liang ^{[1
]}

Wu, Zhiliang ^{[2
]}

机构：

[1] Changsha Univ Sci & Technol, Sch Energy & Power Engn, Changsha 410114, Peoples R China

[2] Curtin Univ, Western Australian Sch Mines Minerals Energy & Che, Discipline Chem Engn, GPO Box U1987, Perth, WA 6845, Australia

[3] Yangzhou Univ, Sch Elect Energy & Power Engn, Yangzhou 225127, Peoples R China

来源：

CHEMICAL ENGINEERING SCIENCE | 2025年 / 304卷

基金：

中国国家自然科学基金;

关键词：

Zigzag char; Metal; Lactone group; N2O adsorption; Density functional theory; NITROUS-OXIDE; WAVE-FUNCTION; OPEN-SHELL; CARBON; NO; DECOMPOSITION; ADSORBENTS; DESORPTION; REDUCTION; CATALYST;

D O I：

10.1016/j.ces.2024.120957

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

This study aims to evaluate the impact of Na, Mg and Ca on the adsorption of N2O by char based on density- functional theory (DFT) at M06-2X/6-311G(d) level using pristine zigzag (PZ) char models with and without lactone group. The adsorption energy, the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap, electrostatic potential (ESP), electron density difference (EDD), atomic dipole moment corrected hirshfeld (ADCH) charge, and the weak intermolecular interactions were analyzed. Results show that the metal incorporation has little effect on the carbonaceous structure but significantly promotes the adsorption of N2O on char. Further investigations suggest that the metal incorporation induces more valence electrons, and enhances the electron transfer between the metals and carbon surface, thus facilitating char activity to adsorb N2O. Overall, this study provides new insights into the mechanisms of N2O adsorption by heteroatom-incorporation char.

引用

页数：9

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