Abstract
The confinement effect could effectively enhance the catalytic activity of electro-catalysts by modulating the micro-environment around active center. Herein, the transition metal endohedral (3,3) C4N3 nanotubes (TM-CNNTs) were computationally proposed as promising electro-catalysts for reduction of dinitrogen into NH3. Using binding energy, adsorption energy of N2 and free energy difference between adsorbed *N2H and *N2 as the indicators, Cr-CNNT and Mo-CNNT (prefers end-on configuration of *N2), as well as Mn-CNNT, Fe-CNNT and W-CNNT (prefers side-on configuration of *N2) were screened out as the potential candidates. Then the optimal reaction paths and the changes in the free energy for nitrogen reduction reaction (NRR) were determined. Among the potential candidates, the Mn-CNNT was determined as the most efficient NRR electro-catalyst, with good conductivity and stability, as well as the lowest limiting potential (UL) of −0.32 V. After comparisons with other C4N3-based nanomaterials, the confinement effect in the ultra-thin (3,3) CNNT was elucidated to stabilize the adsorption of N2 by side-on configuration, thus facilitates the enzymatic pathway during NRR catalysis. Our research shed light on the mechanism of enhanced NRR electro-catalytic activity induced by confinement effect within the ultra-thin nanotubes.
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