Enhancing Reactivity of SiC-Supported Graphene by Engineering Intercalated Metal Atoms at the Interface,The Journal of Physical Chemistry C

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Enhancing Reactivity of SiC-Supported Graphene by Engineering Intercalated Metal Atoms at the Interface
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-07-29 , DOI: 10.1021/acs.jpcc.0c05286
Kah-Meng Yam _{1,

2} , Na Guo ₁ , Zhuoling Jiang ₁ , Shulong Li ₁ , Chun Zhang _{1,

2}

Affiliation

Controlling the reactivity of graphene with effective yet practical physical/chemical methods has been known to be the key for many applications of graphene including graphene-based solid-state catalysis. Here, by state-of-art ab initio modeling, we present a new avenue to enhance reactivity and catalytic activity of graphene that is supported on a SiC substrate. We show that intercalated metal atoms (e.g., Ru atoms) at the SiC–graphene interface form a self-assembled two-dimensional monolayer with hexagonal lattice, and by controlling the concentration of the metal atoms, the reactivity of the supported graphene could be greatly enhanced, resulting in the chemisorption of O₂ molecule on graphene. Detailed analysis revealed that the O₂ chemisorption originates from the charge transfer of nearly one electron from the activated graphene to the O₂ 2π* orbital. We further show that the activated graphene can be an excellent catalyst toward CO oxidation reaction.

中文翻译：

通过在界面处插入金属原子来增强SiC负载石墨烯的反应性

已知通过有效但实用的物理/化学方法控制石墨烯的反应性是石墨烯在许多应用中的关键，包括基于石墨烯的固态催化。在这里，通过最先进的从头开始建模，我们提出了一种新的途径来增强被支撑在SiC衬底上的石墨烯的反应性和催化活性。我们表明，在SiC-石墨烯界面处插入的金属原子（例如Ru原子）形成具有六角形晶格的自组装二维单层，并且通过控制金属原子的浓度，可以大大提高负载的石墨烯的反应性增强，导致O ₂分子在石墨烯上的化学吸附。详细分析表明，O ₂从活化的石墨烯近一个电子的电荷转移向O化学吸附源自₂ 2π*轨道。我们进一步表明，活化的石墨烯可以是针对CO氧化反应的优良催化剂。

更新日期：2020-08-20

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