Theoretical analysis of oxygen reduction reaction activity on single metal (Ni, Pd, Pt, Cu, Ag, Au) atom supported on defective two-dimensional boron nitride materials
文献信息
Rongxing He, Wei Shen, Ming Li
A single atom supported by two-dimensional material is a suitable candidate for an oxygen reduction reaction (ORR) to replace Pt-based catalysts. In this work, new promising single-atom catalysts (SACs) with precise metal–nitrogen coordination (M–N) were investigated, where a single transition metal atom (M = Ni, Pd, Pt, Cu, Ag, Au) was supported by experimentally available defective two-dimensional boron nitride materials (M/BN) with a boron vacancy. ORR performance is predicated by the volcano plot, which indicates that those M/BN catalysts offer optimized binding strength of *OH species exhibiting high ORR activity. Moreover, only a direct 4e− pathway occurs on Ni/BN, Pd/BN and Pt/BN with only d valence electrons of a single metal atom. As an example, Pd/BN catalyzes ORR via a direct 4e− pathway with a small reaction barrier of 0.42 eV, which is smaller than that of Pt-based catalysts (0.79 eV). This high activity is attributed to precise M–N3 coordination in the M/BN catalysts. This work is expected to provide useful insight for development of novel high-efficiency SACs for ORR.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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