| Texto completo | |
| Autor(es): |
Pontes, Marcelo Andre Petry
;
de Carvalho, Edson Firmino Viana
;
Ferrao, Luiz Fernando de Araujo
;
Machado, Francisco Bolivar Correto
;
Roberto-Neto, Orlando
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Computational Chemistry; v. 46, n. 14, p. 10-pg., 2025-05-30. |
| Resumo | |
Silaformaldehyde (H2SiO) is one of the components of the kinetics roadmap of silane oxidation. For this species, kinetics decomposition is related to three elementary reactions, that is, H + H2SiO -> H2 + HSiO (R1), H + H2SiO -> H2SiOH (R2), and H + H2SiO -> H3SiO (R3). To improve the kinetics of these reaction systems, accurate energetics were computed with the omega B97X-D and CCSD(T) methods, and the rate constants were determined using CVT methods with multidimensional tunneling. KIEs were also determined for (R1), which is an important path at high temperatures. At the omega B97X-D/aug-cc-pVTZ level, the value of electronic barrier height is 4.5, 5.2, and 0.4 kcal mol-1 for (R1), (R2), and (R3), respectively. In addition to the characterization of the elementary reactions, a mechanism consisting of all interconnected reactions was characterized by using the energy-grained master equation approach to determine the phenomenological rate constants for the formation of products and the time evolution of the species. Up to 500 K, the main reaction product is H2SiOH, while the bimolecular products H2 + HSiO dominate at higher temperatures. (AU) | |
| Processo FAPESP: | 22/16385-8 - Dispositivos orgânicos emissores de luz, conversores de energia via fissão singleto e materiais híbridos 0D/0D para produção de hidrogênio: abordagem da química computacional |
| Beneficiário: | Francisco Bolivar Correto Machado |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 19/03729-8 - Desenvolvimento teórico-experimental de materiais energéticos aplicados à propulsão química |
| Beneficiário: | Luiz Fernando de Araújo Ferrão |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |