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首页> 外文期刊>Applied Surface Science >Capability of defective graphene-supported Co_4 nanoparticle toward ammonia dehydrogenation
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Capability of defective graphene-supported Co_4 nanoparticle toward ammonia dehydrogenation

机译：有缺陷的石墨烯负载的Co_4纳米颗粒对氨脱氢的能力

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Performing density functional theory calculations, we have studied the adsorption of nanoparticle Co-n (n = 2, 4, 6) on graphene sheets and Co-4 stands out for the most favorable stability. Furthermore, the catalytic activity of Co-4-supported on a variety of graphene sheets was explored toward ammonia dehydrogenation. Present results demonstrate that the existence of C-vacancy in graphene considerably enhances the interaction of NHx (x = 3-0) with Co-4 cluster, and effectively facilitates H abstraction from ammonia. Specifically, Co-4 anchored on mono-vacancy graphene sheet outperforms the others for its superb catalytic activity in NH3 decomposition, giving rise to the intermediates NH and/or N bound with the nanocomposite. In contrast, doping of N or B atom in graphene hinders the N-H bond cleaving of NH3. The higher catalytic activity of Co-4 supported over the vacancy graphene is correlated well with the lower d-band center value relative to the Fermi level, consistent with the literature emphasizing on the importance of support to metal catalysts.
机译：通过执行密度泛函理论计算，我们研究了纳米颗粒Co-n（n = 2、4、6）在石墨烯片上的吸附，并且Co-4以最有利的稳定性脱颖而出。此外，探索了在多种石墨烯片上负载的Co-4-的催化活性对氨的脱氢作用。目前的结果表明，石墨烯中C空位的存在大大增强了NHx（x = 3-0）与Co-4簇的相互作用，并有效地促进了从氨中提取H。具体而言，锚固在单空位石墨烯片材上的Co-4在NH3分解中具有出色的催化活性，优于其他化合物，从而产生了与纳米复合材料结合的中间体NH和/或N。相反，在石墨烯中掺杂N或B原子会阻碍NH3的N-H键裂解。相对于费米能级，空位石墨烯上负载的Co-4较高的催化活性与较低的d带中心值密切相关，这与强调载体对金属催化剂的重要性的文献一致。

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