Experimental and DFT research on role of sodium in NO reduction on char surface under H2O/Ar atmosphere

被引：24

作者：

Chen, Yi-Feng ^{[1
]}

Su, Sheng ^{[1
]}

Zhang, Chun-Xiu ^{[1
]}

Wang, Zhong-Hui ^{[1
]}

Xie, Yu-Xian ^{[1
]}

Zhang, Hao ^{[1
]}

Qing, Meng-Xia ^{[3
]}

Wang, Yi ^{[1
]}

Hu, Song ^{[1
]}

Zhang, Zhong-Xiao ^{[2
]}

Xiang, Jun ^{[1
]}

机构：

[1] Huazhong Univ Sci & Technol, Sch Energy & Power Engn, State Key Lab Coal Combust, Wuhan 430074, Peoples R China

[2] Shanghai Jiao Tong Univ, Sch Mech Engn, Inst Thermal Energy Engn, Shanghai 200240, Peoples R China

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

来源：

FUEL | 2021年 / 302卷

基金：

中国国家自然科学基金;

关键词：

VICTORIAN BROWN-COAL; OXY-FUEL COMBUSTION; STEAM GASIFICATION; NITRIC-OXIDE; CARBON; ALKALI; MECHANISM; PYROLYSIS; KINETICS; NITROGEN;

D O I：

10.1016/j.fuel.2021.121105

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

The catalytic mechanism of Na during NO reduction on char surface is proposed to provide fundamental information for minimizing NOx emissions. A molecular modeling study was carried out using density functional theory to clarify the NO reduction and CO release pathways on char surface. The calculation results explain the promotion phenomenon caused by Na catalysis, and the fluctuation of the CO release curve in the experiment. Under H2O/Ar atmosphere, besides the NO-char heterogeneous reaction, simultaneous occurrence of the NO homogeneous reaction with lower energy barrier improved the NO reduction rate. According to the simulation results, the catalytic effect of Na is manifested in that it can weaken the conjugated components of the aromatics structure, and form a stable H-C-O-Na structure to weaken the connected C-C bond, thereby facilitating the CO release. Mayer bond order and RDG analyses indicate that the participation of Na can prevent the C-O bond from being stretched, and generate the strong attractive interaction to promote the NO reduction.

引用

页数：12

共 54 条

[1] Heterogeneous reaction mechanisms of the reduction of nitric oxide on carbon surfaces: a theoretical analysis [J].