Reactions involving some gas molecules through sequestration on Al12 Be cluster : An electron density based study
© 2017 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 39(2018), 10 vom: 15. Apr., Seite 535-545 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2018
|
| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article bond activation kinetic barrier partially covalent bond superatom thermodynamic spontaneity |
| Zusammenfassung: | © 2017 Wiley Periodicals, Inc. The viability of sequestering gas molecules (CO, NO, CO2 , NO2 , N2 O, O2 , O3 , H2 O, NH3 , H2 , CH3 OH, CH3 F, C2 H5 F, C2 H2 , C2 H4 , HCN, and SO2 ) on the Al12 Be cluster is investigated by carrying out density functional theory based computations. Thermochemical as well as energetic considerations suggest that Al12 Be cluster adsorbs the chosen gas molecules in a favorable fashion. The gas molecules attain an activated state on getting adsorbed on the metal cluster as vindicated by Atoms-in-Molecule analysis. The possibility of CO oxidation, dissociative addition of CH3 F and C2 H5 F, NH bond decomposition in NH3 , dissociation of NO, and hydrogenation of C2 H2 reactions on Al12 Be cluster has been investigated. Results indicate that all the reactions take place in a thermodynamically favorable way at 298.15 K and one atmospheric pressure. The first five reactions aforementioned are kinetically favorable also and therefore are amenable to ambient temperature and pressure conditions. © 2017 Wiley Periodicals, Inc |
|---|---|
| Beschreibung: | Date Revised 20.11.2019 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25092 |