Author:
Cao Rong,Xia Jie-Zhen,Wu Qi
Abstract
Designing highly selective and efficient double-atom electrocatalysts (DACs) is essential for achieving a superior nitrogen-reduction reaction (NRR) performance. Herein, we explored the defective boron nitride–supported cage-like double-atom catalysts to rummage the qualified NRR catalysts. Based on a systematic evaluation of the stability, N2 adsorption, NRR selectivity and activity of 10 DACs of TM1-TM2@VB-BN, we predicted Ru-Ti@VB-BN to be the NRR candidate with a limiting potential of −0.40 V. Compared to the corresponding single-atom catalysts, the introduction of Ti/Mo modulates the d-band center of the active metal atom, which improves the NRR performance. Moreover, the magnetic Ru-Ti dimer can facilitate the transfer of charge to molecular N2, ensuring a significant activation of the inert N≡N bond. This research not only opens up new avenues for designing boron nitride–supported DACs for NRR, but also deepens the understanding of DACs in N2 activation.
Funder
National Natural Science Foundation of China
Department of Education of Tibet Autonomous Region
Central Government Funds for Local Science and Technological Development
Tibet University Postgraduate Students’ High-level Talent Training Plan Project
Subject
Physical and Theoretical Chemistry,Catalysis,General Environmental Science
Cited by
1 articles.
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