Adsorption of Transition Metals on Black Phosphorene: a First-Principles Study

作者：Luo, Yi; Ren, Chongdan; Wang, Sake; Li, Shaohan; Zhang, Peigen; Yu, Jin^*; Sun, Minglei^*; Sun, Zhengming; Tang, Wencheng

来源：Nanoscale Research Letters, 2018, 13(1): 282.

DOI：10.1186/s11671-018-2696-x

• Black phosphorene
• Adsorption
• Half-metal
• Spintronics
• CO oxidization
• Catalyst

Black phosphorene is a novel two-dimensional material which has unique properties and wide applications. Using first-principles calculations, we investigated the adsorption behavior of 12 different transition metals (TMs; Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au) on phosphorene. Our results showed that all of the adsorption systems have a large binding energy. The Fe-, Co-, and Au-phosphorene systems display magnetic states with magnetic moments of 2, 1, and 0.96 mu(B), respectively, which means that these systems are magnetic semiconductors. Adsorption of oxygen molecules on TM-phosphorene was also investigated. Interestingly, all the O-2-(TM-phosphorene) systems, except O-2-(Pd-phosphorene), can elongate the O-O bond, which is critical to their application as catalysts in the oxidation of CO. We also found that the adsorption of O-2 molecules enables the O-2-(Fe-, Ni-, Cu-, Ir-, Rh-, Ag-, and Au-phosphorene) systems to become magnetic semiconductors, and it allowsO(2)-(Co-phosphorene) to display half-metallic state. Our results are expected to have important implications for phosphorene-based catalysis and spintronics.

• 出版日期2018-9-12
• 单位东南大学; 金陵科技学院; 遵义师范学院