| Texto completo | |
| Autor(es): |
Freitas, Luis Paulo M.
[1]
;
Espirito Santo, Anderson A.
[1]
;
Lourenco, Tuanan C.
[2]
;
Da Silva, Juarez L. F.
[2]
;
Feliciano, Gustavo Troiano
[1]
Número total de Autores: 5
|
| Afiliação do(s) autor(es): | [1] Sao Paulo State Univ, Inst Chem, BR-14800900 Sao Paulo - Brazil
[2] Univ Sao Paulo, Sao Carlos Inst Chem, BR-13560970 Sao Paulo - Brazil
Número total de Afiliações: 2
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Langmuir; v. 37, n. 26, p. 8014-8023, JUL 6 2021. |
| Citações Web of Science: | 0 |
| Resumo | |
Copper-exchanged zeolites have demonstrated high selectivity in methane-to-methanol conversion carried out on copper-oxo centers. Nevertheless, the reaction can only occur if the methane molecules reach the active site while the methanol molecules must leave the material without high energetic cost for the migration. In this context, we have used force field-based molecular dynamics simulations with the potential of mean force method to estimate the energy barrier in cage to cage diffusion of methane and methanol molecules in the chabazite framework type zeolite. The results show considerably higher energy barrier for methanol diffusion. The steric effect of the active site and the electrostatic environment favors the CH3OH diffusion toward nonactive cages where it tends to accumulate due to the strong interactions with the zeolite. The same behavior is observed in the water molecules distribution, which emphasizes the control of the electrostatic potential over the polar molecules migration. For high concentration of polar molecules, the electrostatic effect is shielded and the driving force is reduced for CH3OH diffusion. The results show that if the electrostatic environment can be controlled, the product migration may be facilitated, which can improve the catalytic process. (AU) | |
| Processo FAPESP: | 19/23681-0 - De métodos ab initio até o contínuo para a busca de materiais para baterias de sódio-íon |
| Beneficiário: | Tuanan da Costa Lourenço |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |
| 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 |
| 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 |