| Texto completo | |
| Autor(es): |
Bittencourt, Albert F. B.
;
Valenca, Gustavo P.
;
Da Silva, Juarez L. F.
Número total de Autores: 3
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Physical Chemistry C; v. 128, n. 35, p. 11-pg., 2024-08-21. |
| Resumo | |
The widespread concern about the burning of fossil fuels and its effects on the environment has driven our research efforts toward sustainable energy solutions. As a result, there is a strong drive to improve the eco-friendly production of chemical compounds sourced from renewable resources. Here, we report a first-principle mechanistic study of the conversion of ethanol to butanol using a hydroxyapatite (HAP) catalyst. Basically, we combined density functional theory calculations, the unity bond index-quadratic exponential potential approximation to analyze the reaction mechanism, and microkinetic simulations to address the influence of the kinetic parameters on the chemical distribution of formed species on the HAP catalyst. From our calculations and analyses, the sequence of elementary reaction steps follows the Guerbet reaction pathway, which involves ethanol dehydrogenation, aldol condensation, and subsequent hydrogenation steps. The results indicate that the bifunctional nature of the HAP surface is key to facilitate the initial dehydrogenation of ethanol and subsequent C-C coupling via aldol condensation, determining reactions to the formation of C-4 species. Furthermore, microkinetic analysis shows that butanol is the main product, with minimal formation of other C-4 byproducts. However, higher initial ethanol coverages decrease the rate of conversion because of limited active sites. The conversion of the aldol intermediate is crucial for efficient butanol production. These findings provide valuable information for the future development of HAP-based catalysts for sustainable biofuel production. (AU) | |
| Processo FAPESP: | 17/11937-4 - Rota sustentável para a conversão de metano com tecnologias eletroquímicas avançadas |
| Beneficiário: | Fabio Coral Fonseca |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Centros de Pesquisa em Engenharia |
| Processo FAPESP: | 22/12778-5 - Ciência computacional de materiais aplicada à seleção de materiais |
| Beneficiário: | Albert Frederico Barbosa Bittencourt |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |
| Processo FAPESP: | 18/21401-7 - EMU concedido no processo 2017/11631-2: cluster computacional de alto desempenho - ENIAC |
| Beneficiário: | Juarez Lopes Ferreira da Silva |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Equipamentos Multiusuários |
| Processo FAPESP: | 17/11631-2 - CINE: desenvolvimento computacional de materiais utilizando simulações atomísticas, meso-escala, multi-física e inteligência artificial para aplicações energéticas |
| Beneficiário: | Juarez Lopes Ferreira da Silva |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Centros de Pesquisa em Engenharia |