Journal
NANOTECHNOLOGY
Volume 30, Issue 33, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-6528/ab1d01
Keywords
boron; C2N; metal-free; ammonia; N-2 reduction reaction
Funding
- National Natural Science Foundation of China [21706229, 21671172, 21776251, 21625604]
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The electrocatalytical process is the most efficient way to produce ammonia (NH3) under ambient conditions, but developing a highly efficient and low-cost metal-free electrocatalysts remains a major scientific challenge. Hence, single atom and double boron (B) atoms doped 2D graphene-like carbon nitride (C2N-h2D) electrocatalysts have been designed (B@C2N and B-2@C2N), and the efficiency of N-2 reduction reaction (NRR) is examined by density functional theory calculation. The results show that the single and double B atoms can both be strongly embedded in natural nanoporous C2N with superior catalytic activity for N-2 activation. The reaction mechanisms of NRR on the B@C2N and B-2@C2N are both following an enzymatic pathway, and B-2@C2N is a more efficient electrocatalyst with extremely low overpotential of 0.19 eV comparing to B@C2N (0.29 eV). In the low energy region, the hydrogenation of N-2 is thermodynamically more favorable than the hydrogen production, thereby improving the selectivity for NRR. Based on these results, a new double-atom strategy may help guiding the experimental synthesis of highly efficient NRR electrocatalysts.
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