Hydrogen Arrangements on Defective Quasi-Molecular BN Fragments
| Autor: | Dario Duca, Dario Campisi, Remedios Cortese |
|---|---|
| Přispěvatelé: | Cortese R., Campisi D., Duca D. |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Exothermic reaction
Electron density Materials science Hydrogen General Chemical Engineering chemistry.chemical_element 02 engineering and technology 010402 general chemistry 01 natural sciences Endothermic process Article chemistry.chemical_compound Adsorption Fragmentation (mass spectrometry) Molecule QD1-999 General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences Chemistry chemistry Boron nitride Chemical physics Settore CHIM/03 - Chimica Generale E Inorganica 0210 nano-technology h-BN catalysts hydrogen surface arrangements DFT studies |
| Zdroj: | ACS Omega, Vol 4, Iss 12, Pp 14849-14859 (2019) ACS Omega |
| ISSN: | 2470-1343 |
| Popis: | Considering the ever-increasing interest in metal-free materials, some potential chemical applications of quasi-molecular boron nitride (BN) derivatives were tested. Specifically, the behavior of BN fragments was analyzed when given defects, producing local electron density changes, were introduced by using topological engineering approaches. The inserted structural faults were Schottky-like divacancy (BN-d) defects, assembled in the fragment frame by the subtraction of one pair of B and N atoms or Stone-Wales (SW) defects. This study is aimed at highlighting the role of these important classes of defects in BN materials hypothesizing their future use in H-2-based processes, related to either (i) H-2 activation or (ii) H-2 production, from preadsorbed hydrogenated molecular species on BN sites. Here, it has been observed that BN species, embodying SW defects, are characterized by endothermic H-2 adsorption and fragmentation phenomena in order to guess their potential use in processes based on the transformation or production of hydrogen. On the contrary, in the presence of BN-d defects, and for reasons strictly related to local structural changes occurring along with the hydrogen rearrangements on the defective BN fragments, a possible use can be inferred. Precautions must be however taken to decrease the material rigidity that could actually decrease the ability of the BN fragment to flatten. This conversely seems to be a necessary requirement to have strong exothermic effects, following the rearrangements of the H-2 molecules. |
| Databáze: | OpenAIRE |
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