Quantum chemical study of the effect of oxygen-containing functional groups on N2O adsorption on char

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成果类型：

期刊论文

作者：

Yin, Yanshan;Yang, Rufan;Zhang, Wei;Wu, Zhiliang;Chen, Houtao;...

通讯作者：

Zhang, W;Wu, ZL

作者机构：

[Zhang, Wei; Yang, Rufan; Liu, Liang; Qing, Mengxia; Ye, Yuchun; Yin, Yanshan] Changsha Univ Sci & Technol, Sch Energy & Power Engn, Changsha 410114, Peoples R China.

[Wu, Zhiliang; Wu, ZL] Curtin Univ, Western Australian Sch Mines Minerals Energy & Che, Discipline Chem Engn, GPO Box U1987, Perth, WA 6845, Australia.

[Chen, Houtao] State Grid Hunan Elect Power Co Ltd, Res Inst, Changsha 410003, Peoples R China.

[Xu, Yin] Yangzhou Univ, Sch Elect Energy & Power Engn, Yangzhou 225127, Peoples R China.

通讯机构：

[Zhang, W ; Wu, ZL ] C

Changsha Univ Sci & Technol, Sch Energy & Power Engn, Changsha 410114, Peoples R China.

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

语种：

英文

关键词：

Zigzag char;Defective char;Oxygen-containing functional groups;Density functional theory

期刊：

Fuel

ISSN：

0016-2361

年：

2024

卷：

365

DOI：

10.1016/j.fuel.2024.131319

基金类别：

CUST, China [2019IC16]; Hunan Provincial Natural Science Foundation, China [2023JJ30047]; Key Project of Education Department of Hunan Province, China [21A0216]; Hunan Provincial Un-dergraduate Training Program for Innovation and Entrepreneurship, China

机构署名：

本校为第一且通讯机构

院系归属：

能源与动力工程学院

摘要：

This work aims to investigate the effect of oxygen-containing functional groups (OFGs) on nitrous oxide (N2O) adsorption on char based on density-functional theory (DFT) at M06-2X/6-311G(d) level using pristine and defective zigzag char models. The char model configurations were geometrically optimized and single -point energy was calculated. The adsorption energy, bond length, Mayer bond order (MBO), atomic dipole moment corrected Hirshfeld (ADCH) charges, electrostatic potential (ESP), partial density of states (PDOS) and interaction region indicator (IRI) were analyzed. Results show that th...

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Quantum chemical study of the effect of oxygen-containing functional groups on N2O adsorption on char

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