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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Theoretical analysis of oxygen reduction reaction activity on single metal (Ni, Pd, Pt, Cu, Ag, Au) atom supported on
Chaofang Deng1, Rongxing He, Wei Shen
1Key Laboratory of Luminescence and Real-Time Analytical Chemistry (Southwest University), Ministry of Education, College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China. liming@swu.edu.cn.
Abstract:
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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