Exploring nitrogen-mediated effects on Fe and Cu cluster development in graphene: a DFT study

• Published in: Nanoscale Vol. 16; no. 45; pp. 2955 - 2967
• Main Authors: Alvarado-Leal, L. A, Paez-Ornelas, J. I, Ruiz-Robles, M. A, Guerrero-Sánchez, J, Romo-Herrera, J. M, Fernández-Escamilla, H. N, Takeuchi, Noboru, Perez-Tijerina, E. G
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 21.11.2024
• Subjects: Copper; Graphene; Iron; Magnetic properties; Metal clusters; Monolayers; Nitrogen; Transition metals
• ISSN: 2040-3364; 2040-3372; 2040-3372
• DOI: 10.1039/d4nr02713b

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 under N-deficient conditions, the clusters agglomerate. Fe cumulate-type clusters are formed regardless of the presence of N. However, N causes the Fe clusters to rise over one side of the surface without deforming the monolayer; meanwhile, in the absence of N, the Fe clusters protrude from both sides of the monolayer. Remarkably, the presence of N makes it feasible to induce magnetization in the Cu n -N 4 V 2 systems and aid in focalizing the magnetic properties on the Fe clusters for the Fe n -N 4 V 2 case. These findings offer insights into the role of N in cluster growth, with potential implications for diverse applications, including magnetic and electrocatalytic materials. 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.