Catalytic CO Oxidation by Single Atom Catalysts of Transition Metal-doped ?3-Borophene: A First Principles Study

被引：1
|
作者：
Lian, Yihong [1 ,2 ,4 ]
Wei, Jing [1 ,4 ]
Zhang, Minyi [1 ,4 ]
Li, Chunsen [1 ,3 ,4 ]
机构：
[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
[2] Fujian Normal Univ, Coll Phys & Energy, Fuzhou 350117, Peoples R China
[3] Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
[4] Univ Chinese Acad Sci, Fujian Coll, Fuzhou 350002, Fujian, Peoples R China
来源：
CHEMISTRY LETTERS | 2023年 / 52卷 / 04期
关键词：
DFT; CO oxidation; (3)-Borophene; TOTAL-ENERGY CALCULATIONS; FINDING SADDLE-POINTS; PLANE-WAVE; OXIDES; BORON;
D O I：
10.1246/cl.230040
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Density functional theory was used to investigate the effect of.3-borophene-based single atom catalysts for CO oxidation. Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms were investigated to explore the catalytic oxidation activity of CO molecules in the presence of single atom catalysts. Our calculations indicate that Fe@Bx(3) and Co@Bx(3) have good catalytic oxidation effects for CO oxidation with energy barriers of 0.64 eV and 0.62 eV, respectively.
引用
收藏
页码：249 / 253
页数：5
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