Metal‐Free Reduction of NO over a Fullerene‐like Boron Nitride Nanocluster: A Mechanistic Study by DFT Calculations

Abstract

Density functional theory calculations are performed to investigate how the incorporation of a C atom into B 12 N 12 fullerenelike nanocluster modifies its catalytic activity towards the reduction of nitric oxide (NO) in the presence of CO molecule. The most stable adsorption configurations, adsorption energies, binding distances and net charge transfers are obtained to understand the impact of NO and CO molecules on the electronic properties of B 12 N 12 and B 11 N 12 C nanoclusters. Our results suggest a dimer mechanism for the reduction of NO over both surfaces. First, two NO molecules are attached together to form (NO) 2 dimer. Then, (NO) 2 is dissociated into N 2 O molecule and an activated O atom (O*). The O* is then removed by a CO or NO molecule, due to a small activation energy. The results indicate that the C-doping can significantly decrease the activation energies needed for the reduction of NO over B 12 N 12 .

Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study

“…In between two six-member rings, B–N bond length was 1.46 Å and between four and six members ring it was about 1.48 Å, which also coincides with the previous theoretical study of B 12 N 12 nanocages. 35 The substitution of one of the B atoms with Fe, Co, and Ni metal atoms produces the B 11 N 12 Fe, B 11 N 12 Co, and B 11 N 12 Ni complexes. After the doping of these metal atoms in the boron nitride nanocage, the geometry of B 11 N 12 M resembled that of the fullerenes.…”

Noble Metal Nanoparticles Decorated Boron Nitride Nanotubes for Efficient and Selective Low-Temperature Catalytic Reduction of Nitric Oxide with Carbon Monoxide

“…For metal nanoparticle/BNNT-based catalytic systems, the catalytic active center includes both active metal ions and defects and vacancies on the BNNT surface. The key to efficient NO x removal relies on the amount of surface defects of BNNT, the degree of dispersion of the metal nanoparticles, and the redox capability of the hybrid system. − A schematic of the catalytic reaction mechanism for PGM/f-BNNT-catalyzed reduction of NO using CO is illustrated in Figure . As depicted, the adsorption and activation of NO and CO species at the PGM/f-BNNT result in facile reduction of NO by CO to result in N 2 and CO 2 .…”