SCHEDULED MAINTENANCE
Single-atom catalysts supported on a hybrid structure of boron nitride/graphene for efficient nitrogen fixation via synergistic interfacial interactions†
ab
Rohit
Anand,
a
Arun S.
Nissimagoudar,
a
Miran
Ha,
a
Geunsik
Lee
*ab
and
Kwang S.
Kim
*a
Abstract
Hexagonal boron nitride (BN) shows significant chemical stability and promising thermal nitrogen reduction reaction (NRR) activity but suffers from low conductivity in electrolysis with a wide band gap. To overcome this problem, two-dimensional (2D) BN and graphene (G) are designed as a heterostructure, namely BN/G. According to density functional theory (DFT), the higher conductivity of G narrows the band gap of BN by inducing some electronic states near the Fermi energy level (Ef). Once transition metals (TMs) are anchored in the BN/G structure as single atom catalysts (SACs), the NRR activity improves as the inert BN basal layer activates with moderate *NH2 binding energy and further the band gap is reduced to zero. V (vanadium) and W (tungsten) SACs exhibit the best performance with limiting potentials of −0.22 and −0.41 V, respectively. This study helps in understanding the improvement of the NRR activity of BN, providing physical insights into the adsorbate–TM interaction.
Please wait while we load your content...
