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Computational study of methane conversion in new products using cerium oxide-based catalysts

Grant number: 21/03357-3
Support Opportunities:Scholarships in Brazil - Doctorate
Effective date (Start): September 01, 2021
Effective date (End): August 31, 2025
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Juarez Lopes Ferreira da Silva
Grantee:Carina de Souza Teixeira Peraça
Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Host Company:Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC)
Associated research grant:17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications, AP.PCPE


The growing demand for energy resources, leads to the search for new sources of alternative energies, which can replace the inputs derived from fossil fuels. In this sense, we are living today a period of transition from the use of non-renewable energies to renewable energies, in which the use of natural gas appears as an alternative in the production of new fuels. As an example of that we can mention the conversion of methane gas (CH4), the main component of natural gas, into new products. Its conversion to different chemicals can generate cleanly products with the potential to replace petroleum products, as an example of methanol (CH3OH). However, the catalytic process that involves this conversion becomes a great challenge. The reason is the high stability of the CH4 molecule that make it difficult to activate the C-H bond. The search for materials whose the catalytic properties facilitates the activation of the CH4 molecule and are selective for the CH3OH formation, has been intensifying in recent years. Thus, ceria (CeO2) stands out as a good candidate for catalyst. The main advantage of using this material is the reversible redox cycle, which allows the storage of oxygen on its surface. Therefore, methane functionalization into other products by ceria-based catalysts can be modulated by changing the ceria morphology, with the doping, adsorption, or insertion of transition metals, to increase the oxygen vacancy formation towards the improvement of both reducibility and activity of this material. A large number of theoretical studies concern deformations on stable surfaces of CeO2, elucidating the complete dehydrogenation of the CH4 molecule. However, the effects caused by variations in the size of the catalyst particles, e.g. nanoclusters, the control of dehydrogenation and the formation of a methyl radical that results in the obtaining of methanol, are poorly evidenced in the literature. Thus, the present project proposes a computational study, based on first principles and molecular dynamics calculations, of methane to new products conversion through ceria-based catalysts nanoclusters, considering the morphology, size and defects caused in the catalyst structure. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
PERAC, CARINA S. T.; ANDRIANI, KARLA F.; PIOTROWSKI, MAURICIO J.; DA SILVA, JUAREZ L. F.. Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)(10) Cluster. Journal of Physical Chemistry C, v. N/A, p. 12-pg., . (19/05561-7, 17/11631-2, 21/03357-3, 18/21401-7, 18/11152-0)

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