Chemical potential of iron in systems of low dimensionality
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David Büchner
,
Sun Myung Kim
,
Jan Philipp Hofmann
,
Vera Krewald
,
Marc Armbrüster
und
Rolf Schäfer
Abstract
The influence of particle size on heterogeneous equilibria is investigated using Fe clusters as an example. Considering a thermodynamic cycle, the change in free enthalpy for the transfer of an Fe atom from a dispersed system to the bulk is analyzed with the aid of experimental data from molecular beam experiments. Dissociation energies of mass-selected clusters are used for this purpose. It is shown that predictions within the framework of equilibrium thermodynamics, considering the free surface, are quantitatively correct for nanoscale clusters with less than 100 atoms. The effects on the redox behavior as well as the dependence of the work function on the cluster size are also addressed and discussed. In comparison with quantum chemical studies based on density functional theory, the simple thermodynamic model is surprisingly robust in predicting the chemical behavior of Fe in systems with reduced dimensionality.
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Research ethics: Not applicable.
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Informed consent: Not applicable.
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Author contributions: All authors have accepted responsibility for the entire content of this manuscript and approved its submission.
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Use of Large Language Models, AI and Machine Learning Tools: None declared.
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Conflict of interest: The authors state no conflict of interest.
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Research funding: This work was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) – Grant No. CRC 1487, “Iron, upgraded!” – Project No. 443703006.
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Data availability: Data available on request.
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