Design of promising single Rh atom catalyst for CO oxidation based on Graphdiyne sheets

被引：30

作者：

Xu, Guoliang ^{[1
,2
]}

Liu, Fuxia ^{[1
,2
]}

Lu, Zhansheng ^{[1
,2
]}

Talib, Shamraiz Hussain ^{[1
,2
]}

Ma, Dongwei ^{[3
]}

Yang, Zongxian ^{[1
,2
]}

机构：

[1] Henan Normal Univ, Sch Phys, Xinxiang 453007, Henan, Peoples R China

[2] Henan Normal Univ, Natl Demonstrat Ctr Expt Phys Educ, Xinxiang 453007, Henan, Peoples R China

[3] Henan Univ, Key Lab Special Funct Mat, Minist Educ, Sch Mat Sci & Engn, Kaifeng 475004, Peoples R China

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2021年 / 130卷

基金：

中国国家自然科学基金;

关键词：

Single Rh atom; CO oxidation; Reaction mechanism; Graphdiyne; Electronic structure; METAL-FREE CATALYST; DOPED GRAPHENE; MONOLAYER; ACTIVATION; ADSORPTION; REDUCTION; MOLECULES; SURFACE; O-2; NO;

D O I：

10.1016/j.physe.2021.114676

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Single-atom catalyst (SAC) have received increasing attention in the field of CO oxidation due to their higher catalytic activity and greater atomic utilization. The CO oxidation by O2 on the single Rh atom embeddedover Graphdiyne (Rh-GDY) is systematically studied by using the first principles simulation. It is found that Rh atom can be stably and isolated in the GDY as a single metal atom binding to the carbon atoms. Both of the Langmuir?Hinshelwood (LH) and the Trimolecular Eley-Rideal (TER) mechanisms are preferable due to the rather low reaction barrier of their rate-determining steps. Moreover, LH mechanism could be more preferable than the TER mechanism according to their reaction rate constants at various temperatures, indicating that Rh-GDY is a promising catalyst for CO oxidation. Our investigation would help to reveal the mechanisms of the CO oxidation on SAC and shed light on the design of SAC based on GDY sheets for the oxidation of the fuel gas.

引用

页数：7

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