Fig. 9: Metal-encapsulated boron nitrogen nanotubes for NRR.
From: Low-dimensional non-metal catalysts: principles for regulating p-orbital-dominated reactivity
a Side-view and top-view structures of Ti encapsulated BNNTs with various tube diameters. b Mechanism of activation of BNNTs by metal encapsulation for N2 fixation. c Differential charge density distributions of Ti/(8, 8) BNNT and a N2 molecule chemisorbed on it. d Work function and e charge transfer (CT) from metal nanowire to each B atom in BNNTs as a function of N2 adsorption energy (ΔEN2*) for Ti/(n, n) BNNT as well as bulk Ti/h-BN heterostructure. f DOS of a free N2 molecule (top panel), PDOS of B atoms in Ti/(8, 8) BNNT (middle panel), and LDOS of B and N atoms in Ti/(8, 8) BNNT (bottom panel). g Energy diagram of N2-to-NH3 conversion on Ti/(8, 8) BNNT, Ti/(9, 9) BNNT, and bulk Ti/h-BN heterostructure (imaged are reproduced with permission from ref. 268, Copyright© American Chemical Society 2019).
