Luis Angel Alvarado Leal, José Israel Paez Ornelas, Mitchel Ruiz, Jonathan Guerrero-Sanchez, Jose Manuel Romo-Herrera, Noe Fernandez-Escamilla, Noboru Takeuchi, Eduardo Perez-Tijerina
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引用次数: 0
摘要
掺氮材料上过渡金属团簇的可控生长和稳定性已成为深入研究的主题,以揭示团簇生长演化的规律。在本研究中,我们研究了非磁性(铜)和磁性(铁)团簇在含有和不含吡啶氮(N)的石墨烯上的生长机制。我们的研究结果确定了吡啶氮在上述金属团簇的生长和理化性质中的作用。在氮环境中,铜垂直生长,而在氮缺乏的条件下,金属簇聚集在一起。然而,氮会导致铁簇从表面的一侧升起,而不会使单层变形;同时,在缺乏氮的情况下,铁簇会从单层的两侧突出。值得注意的是,在存 N4V2 体系中,N 的存在使得诱导磁化变得可行,而在汾 N4V2 的情况下,则有助于将磁性集中在铁簇上。这些发现深入揭示了 N 在簇生长中的作用,对磁性和电催化材料等各种应用具有潜在的影响。
Exploring Nitrogen-Mediated Effects on Fe and Cu Cluster Development in Graphene: A DFT Study.
The controlled growth and stability of transition metal clusters on N-doped materials have become the subject of intense investigation for unveiling comprehension on the cluster growth evolution. In this study, we investigated the growth mechanisms of non-magnetic (copper) and magnetic (iron) clusters on graphene with two atomic vacancies, with and without pyridinic nitrogen (N). Our results determine the role of pyridinic N in the growth, and physicochemical properties of the mentioned metal clusters. In an N environment, Cu grows perpendicularly, whereas in N-deficient conditions, the cluster agglomerates. The Fe cumulate-type clusters are formed regardless of the presence of N. However, N causes the Fe cluster to rise over one side of the surface without deforming the monolayer; meanwhile, in the absence of N, the Fe cluster protrudes from both sides of the monolayer. Remarkably, the N presence makes feasible to induce magnetization in the Cun N4V2 systems and aid focalizing the magnetic properties on the Fe cluster for the Fen N4V2 case. These findings offer insights into the role of N in cluster growth, with potential implications for diverse applications, including magnetic and electrocatalytic materials.
期刊介绍:
Nanoscale is a high-impact international journal, publishing high-quality research across nanoscience and nanotechnology. Nanoscale publishes a full mix of research articles on experimental and theoretical work, including reviews, communications, and full papers.Highly interdisciplinary, this journal appeals to scientists, researchers and professionals interested in nanoscience and nanotechnology, quantum materials and quantum technology, including the areas of physics, chemistry, biology, medicine, materials, energy/environment, information technology, detection science, healthcare and drug discovery, and electronics.