Adsorption of CO, O2, and H2O by Iron Confined in B-Doped Carbon Nanotubes: Theoretical Study

被引：1
作者：
Feng, Min [1 ]
Dong, Qing [1 ]
Wu, Na [1 ]
Wen, Jing-Jing [1 ]
Wang, Qing-Yun [1 ]
Tong, Yong-Chun [1 ]
机构：
[1] Hexi Univ, Coll Chem & Chem Engn, Key Lab Hexi Corridor Resources Utilizat Gansu, Zhangye 734000, Peoples R China
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2022年 / 96卷 / SUPPL 1期
关键词：
B-CNT; confinement; density functional theory; Fe atom; PERFORMANCE; NITROGEN; CONVERSION; CATALYST; CNT;
D O I：
10.1134/S0036024422140102
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have comparatively investigated the adsorption behaviors of CO, O-2, and H2O on the B-CNT and Fe@B-CNT using density functional theory calculations. Our results reveal that the Fe atom is more likely to adsorb under the C1-B bond on the inner wall of B-CNT, and the adsorption abilities of CO, O-2, and H2O onto the external surfaces of the B-CNT and Fe@B-CNT are in following: H2O@B-CNT > O-2@B-CNT > CO@B-CNT; CO@Fe@B-CNT > H2O@Fe@B-CNT > O-2@Fe@B-CNT. The doping of B becomes the active site in B-CNT, and the metal confinement enhances the activity of B atom. The adsorption of CO, O-2, and H2O has little effect on the structure of Fe@B-CNT. Thus, the metal confinement not only improves the activity of the catalyst, but also enhances the stability of the catalyst.
引用
收藏
页码：S160 / S165
页数：6
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