Abstract
The oxidation mechanism of CO on W-embedded graphene was investigated by M06-2X density functional theory. Two models of tungsten atom embedded in single and double vacancy (W-SV and W-DV) graphene sheets were considered. It was found that over W-SV-graphene and W-DV-graphene, the oxidation of CO prefers to Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanism, respectively. The two surfaces exhibit different catalytic activity during different reaction stages. The present results imply that W-embedded graphene is a promising catalyst for CO oxidation, which provides a useful reference for the design of a high-efficiency catalyst in detecting and removing of toxic gases.
Highlights
Environmental pollution caused by automobile and industrial emissions has become a serious threat to human health and ecological safety; carbon monoxide is one of the main pollutants in these exhaust gases
The results indicated the tungsten was bonded to single vacancy tightly to form a stable substitution system, they believe this embedded graphene can be used in nano electronics, spintronics, and magnetic storage devices
The calculation results indicate that tungsten atom combines strongly with defect graphene in these two cases, the stability of W-graphene was confirmed by the high diffusion barriers of 65.74 and 125.17 kcal mol−1, respectively
Summary
Environmental pollution caused by automobile and industrial emissions has become a serious threat to human health and ecological safety; carbon monoxide is one of the main pollutants in these exhaust gases. It is well known that catalytic oxidation of carbon monoxide with noble metals such as. Pt, and Pd as catalysts is an effective method to eliminate this hazardous gas, but the high cost will undoubtedly limit their widespread use [1,2]. It is important to develop low-cost catalysts with high-catalytic activity for carbon monoxide oxidation. The nitrogen-doped graphene was demonstrated to act as a metal-free electrode with an excellent electrocatalytic activity for oxygen reduction in alkaline fuel cells [3]. Recent research suggests graphene oxide (GO) can enhance photocatalytic activity of some catalysts [4], and it is a potential advanced membrane material for desalination and gas separation [5]
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