Journal
APPLIED CATALYSIS B-ENVIRONMENTAL
Volume 315, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apcatb.2022.121574
Keywords
Electrochemical N(2 )reduction; Neutral media conditions; C-BN nanosheets; Density functional theory; Metal-free based materials
Funding
- National Natural Science Foundation of China [21203227]
- Natural Science Foundation of Shandong Province [ZR2016BM33]
- Research Foundation for Talented Scholars of Qingdao Agricultural University [6631120039, 6631113335]
- National College Student Innovation and Entrepreneurship Training Program [S202010435041]
- open fund of the state key laboratory of molecular reaction dynamics in DICP, CAS
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The carbon-doped boron nitride (C-BN) nanosheets show great potential as low-cost and efficient electrocatalysts for electrochemical nitrogen reduction reaction (NRR) to convert nitrogen into ammonia (NH3). Experimental results demonstrate that C-BN exhibits high faradaic efficiency and outstanding electrochemical durability in neutral media. Density functional theory (DFT) calculations reveal that carbon-doping reduces the band gap and facilitates N2 adsorption, while the synergistic interaction of carbon and boron atoms at the double-active-site significantly decreases the energy barrier for the potential-determining step.
h-BN-based electrocatalysts with low-cost and high efficiency have a great potential for electrochemical nitrogen reduction reaction (NRR). The carbon-doped boron nitride (C-BN) nanosheets are proposed as the excellent metal-free electrocatalysts for converting nitrogen to ammonia (NH3). In 0.1 M Na2SO4 solution, it obtains NH3 yield of 44.59 +/- 1.79 mu g h-1 mgcat -1 at - 0.9 V vs reversible hydrogen electrode (RHE), with a high faradaic efficiency (FE) of 13.27 +/- 0.42 % at - 0.7 V vs RHE, and an outstanding electrochemical durability. Density functional theory (DFT) calculations reveal that carbon-doping dramatically reduces the band gap to 1.40 eV and induces charge accumulation on carbon atom to facilitate N2 adsorption. The synergistic interaction of C and B atoms at the double-active-site of C-BN significantly decreases the energy barrier (from *NH-NH to *NH-NH2) for the potential-determining step. The results confirm that C-BN has the potential as an efficient metal-free NRR electrocatalyst in neutral media.
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