期刊
ACS OMEGA
卷 5, 期 44, 页码 28870-28876出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.0c04532
关键词
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资金
- Chung Yuan Christian University (CYCU)
- Ministry of Science and Technology (MOST), Taiwan [MOST 109-2113-M-033-001, 108-2113-M-033-001, 107-2113-M-033-004]
By means of spin-polarized density functional theory (DFT) computations, we unravel the reaction mechanisms of catalytic CO oxidation on B-doped fullerene. It is shown that O-2 species favors to be chemically adsorbed via side-on configuration at the hex-C-B site with an adsorption energy of -1.07 eV. Two traditional pathways, Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms, are considered for the CO oxidation starting from O-2 adsorption. CO species is able to bind at the B-top site of the B-doped fullerene with an adsorption energy of -0.78 eV. Therefore, CO oxidation that occurs starting from CO adsorption is also taken into account. Second reaction of CO oxidation occurs by the reaction of CO + O -> CO2 with a very high energy barrier of 1.56 eV. A trimolecular Eley-Rideal (TER) pathway is proposed to avoid leaving the O atom on the B-doped fullerene after the first CO oxidation. These predictions manifest that boron-doped fullerene is a potential metal-free catalyst for CO oxidation.
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