Theoretical investigation of CO oxidation by single cobalt atom within two-dimensional porphyrin sheet

被引：1
作者：
Hao, Wei [1 ]
Wang, Jie [1 ]
Xu, Shengyuan [1 ]
Ai, Chunjin [2 ]
Ma, LongJun [1 ]
Xie, Kefeng [1 ]
机构：
[1] Lanzhou Jiaotong Univ, Sch Chem & Chem Engn, Lanzhou 730070, Peoples R China
[2] Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 73000, Peoples R China
来源：
FUNCTIONAL MATERIALS LETTERS | 2022年 / 15卷 / 07N08期
关键词：
CO oxidation; single-atom catalysts; two-dimensional porphyrin sheet; cobalt atom; CATALYST; GRAPHENE;
D O I：
10.1142/S179360472251050X
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this paper, the oxidation mechanism of carbon monoxide (CO) on two-dimensional porphyrin sheet within a single cobalt atom (Co-TDPs) was studied by density functional theory with dispersion (DFT-D). The stability of Co-TDPs at different temperatures was verified by first-principle molecular dynamics simulations. Absorption energies of reactant and product to anchor to the Co-N-4 site showed CO and O-2 adsorption to be stronger than the CO2 adsorption. In addition, the Langmuir-Hinshelwood, Eley-Rideal (ER), and ter-molecular Eley-Rideal (TER) mechanisms were used to investigate the reaction mechanisms of CO oxidation on Co-TDPs. The Langmuir-Hinshelwood (LH) and ER mechanisms were feasible reaction profiles of CO oxidation because of their smaller energy barrier. The results suggested that the Co-TDPS was acting as a catalyst for CO oxidation in the mild condition.
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页数：5
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