Self-metallation of a free-base porphyrin on a metal oxide surface mediated by extended defects: insight from emph{ab initio} molecular dynamics simulations

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2021-12-01

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Malcıoğlu, Osman Barış

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https://hdl.handle.net/11511/94407

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Surface Science

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Department of Physics, Article

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Self-metalation of a free-base porphyrin on a metal oxide surface mediated by extended defects: Insight from ab initio molecular dynamics simulations Malcıoğlu, Osman Barış; Bockstedte, Michel (2022-09-01) An important pathway for functionalization of porphyrin-based organic-inorganic structures is the metalation of porphyrins. Recently, the porphyrin metalation was demonstrated on different metal oxide surfaces, however, the underlying mechanisms regarding the role of the surface morphology, the substituted metal, and ligands are still under investigation. Here we address the adsorption and self-metalation of H2TPP on a MgO(001) surface with low-coordinated sites. We employ ab initio molecular dynamics simul...
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Citation Formats

O. B. Malcıoğlu, “Self-metallation of a free-base porphyrin on a metal oxide surface mediated by extended defects: insight from emph{ab initio} molecular dynamics simulations,” Surface Science, no. submitted, pp. 1–1, 2021, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/94407.