Boron nitride nanotube precursor formation during high-temperature synthesis: kinetic and thermodynamic modelling
نویسندگان
چکیده
We performed integrated modelling of the chemical pathways formation for boron nitride nanotube (BNNT) precursors during high-temperature synthesis in a B/N2 mixture. Modelling includes quantum chemistry, quantum-classical molecular dynamics, thermodynamic, and kinetic approaches. It is shown that BN compounds are formed interaction N2 molecules with small clusters (N2 molecule fixation) rather than less reactive liquid boron. demonstrate transformation consumption proceeds through evaporation clusters, Bm m or equal to 5 their subsequent conversion into BmNn chains. The production such chains crucial growth BNNTs because these form building blocks bigger longer rings, which themselves fullborenes BNNTs. Moreover, revealed B4N4 B5N4 species play major role fixation process. via reactions B4 B5 not adequately described under assumption thermodynamic equilibrium accumulation both depends on background gas pressure cooling rate. Long fullborene BNNT growth, self-assembly component B5N4. Our results (particularly increased densities at higher pressures) explain experimentally observed effect yield high-quality catalytic hydrogen was also studied; it HBNH can be main precursor presence hydrogen.
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S. Riikonen,1 A. S. Foster,1,2 A. V. Krasheninnikov,1,3 and R. M. Nieminen1,* 1COMP/Department of Applied Physics, Helsinki University of Technology, P.O. Box 1100, Helsinki FI-02015, Finland 2Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 TUT Tampere, Finland 3Materials Physics Division, University of Helsinki, P.O. Box 43, Helsinki FI-00014, Finland Received 1...
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ژورنال
عنوان ژورنال: Nanotechnology
سال: 2021
ISSN: ['1361-6528', '0957-4484']
DOI: https://doi.org/10.1088/1361-6528/ac1c20