Catalytic role of B atoms in CO oxidation on B-doped graphene

被引：2
|
作者：
Esrafili, Mehdi D. [1 ]
Mousavian, Parisasadat [1 ,2 ]
机构：
[1] Univ Maragheh, Fac Basic Sci, Dept Chem, POB 55136-553, Maragheh, Iran
[2] Azarbaijan Shahid Madani Univ, Dept Chem, Tabriz, Iran
来源：
CHEMICAL PHYSICS LETTERS | 2021年 / 776卷
关键词：
graphene; Catalyst; CO oxidation; B-doping; DFT; METAL-FREE CATALYST; BORON; O-2; DFT; REACTIVITY; REDUCTION; MONOLAYER; DEFECTS; VACANCY; GAS;
D O I：
10.1016/j.cplett.2021.138714
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 performed periodic first-principles calculations to examine the catalytic activity of B-doped graphene in oxidation of CO to CO2. It is found that B atoms of B-doped graphene can provide active sites to adsorb CO and O2 molecules. Based on our results, the termolecular Eley-Rideal (TER) pathway is the most energetically relevant mechanism for the CO + O2 reaction. Compared with the single noble-metal catalysts, B-doped graphene exhibits exceptional catalytic performance to oxidize CO molecules at normal temperatures. The findings can provide guidelines for designing active metal-free catalysts by doping of graphene.
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页数：6
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