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Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst

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Abstract

The development of bifunctional catalysts is of great interest in fine chemistry, since they are capable of promoting multicatalytic reactions involved in several important industrial processes. Iron oxyhydroxides have been identified as low-cost bifunctional catalysts. However, their applications are limited due to their weak acid character. Thus, elaborated modifications of these systems can significantly contribute to increasing their activities and selectivity. This work consists in the study, through DFT calculations, of the properties of the bulk and the surface of feroxyhyte (δ-FeOOH) doped with niobium, as a potential bifunctional catalyst. We identified the formation of stronger van der Waals interactions among the doped δ-FeOOH layers, which can increase the thermal stability of the catalyst. In addition, evidence has been found that the insertion of Nb increases Brönsted acidity and gives rise to new Lewis acid sites on the catalyst surface.

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Acknowledgements

This study was financed in part by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior — Brasil (CAPES) — Finance Code 001. We are grateful for the support of Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG) and Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). We would also like to thank the Centro Nacional de Processamento de Alto Desempenhoem São Paulo (CENAPAD-SP) for the computational facilities.

Funding

The authors thank the Brazilian agencies “Conselho Nacional de Desenvolvimento Científico e Tecnológico” (CNPq) and “Coordenação de Aperfeiçoamento de Pessoal de Nível Superior” (CAPES) for their financial support. This study was supported by the Excellence Project UHK.

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Authors and Affiliations

  1. Federal Institute of the North of Minas Gerais, Pirapora Unit. Av. Humberto Mallard, 1355, Pirapora, MG, , 39270-000, Brazil

    Lívia C. T. Lacerda

  2. Department of Chemistry, Federal University of Lavras, P.O. Box 3037, Lavras, MG, 37200-000, Brazil

    Lívia C. T. Lacerda, Maíra S. Pires, Telles C. .Silva, Alexandre Alves de Castro, Silviana Corrêa, Viviane S. Vaiss & Teodorico C. Ramalho

  3. Federal Center of Technological Education of Minas Gerais, Varginha Unit, Av Imigrantes, Varginha, MG, Brazil

    Maíra S. Pires

  4. Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech Republic

    Igor S. S. Oliveira & Teodorico C. Ramalho

Authors
  1. Lívia C. T. Lacerda
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  2. Maíra S. Pires
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  3. Igor S. S. Oliveira
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  4. Telles C. .Silva
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  5. Alexandre Alves de Castro
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  6. Silviana Corrêa
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  7. Viviane S. Vaiss
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  8. Teodorico C. Ramalho
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Contributions

V. S. V., T. C. R., and I. S. S. O. designed this study; L. C. T. L. and M. S. P. did computational experiments; T. C. S., A. A. de Castro, and S. C. did data interpretation; L. C. T. L., T. C. R., and I. S. S. O. wrote the manuscript. All authors have read and agreed to the published version of the manuscript.

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Correspondence to Teodorico C. Ramalho.

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This paper belongs to the Topical Collection VIII Symposium on Electronic Structure and Molecular Dynamics – VIII SeedMol

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Lacerda, L.C.T., Pires, M.S., Oliveira, I.S.S. et al. Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst. J Mol Model 27, 249 (2021). https://doi.org/10.1007/s00894-021-04864-4

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