期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 25, 期 6, 页码 4803-4809出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp04898a
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The exploration of efficient single-atom catalysts provides a prospective pattern for the sustainable development of electrocatalytic nitrogen fixation. The BN-Cr-G system, in particular, shows promise as a NRR catalyst with its low limiting potential of -0.63 V.
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 N-2. 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.
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