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Updated: Jul 18, 2026
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Single-metal atom sandwiched by graphdiyne and BN-doped graphdiyne sheets as an electrocatalyst for nitrogen
Manqi Li1,2, Zhenhua Liu2, Tian Gao2
1Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Jilin Normal University, Changchun 130103, P. R. China. wangzhao@jlnu.edu.cn.
Abstract:
The exploration of efficient single-atom catalysts provides a prospective pattern for the sustainable development of electrocatalytic nitrogen fixation. We systematically researched the nitrogen reduction properties of catalysts with a single transition metal (TM) atom sandwiched between BN-doped graphdiyne and graphdiyne (labeled BN-TM-G) by first-principles calculations. The TM atom in the novel sandwich structure provides electrons to the adjacent B atom, which acts as the active site, thus driving the fixation and reduction of N2. In the BN-TM-G system, the NRR catalytic activity is bound up with the positive charge polarization level of the TM atom. Among them, BN-Sc-G, BN-Ti-G, BN-V-G, and BN-Cr-G systems showed higher catalytic ability, and the competitive HER was inhibited. In particular, the lowest limiting potential of BN-Cr-G is -0.63 V is promising for the NRR catalyst.
