Partial dissociation of water on Fe$ {3}$O$ {4}$001: adsorbate induced charge and orbital order - Condensed Matter > Materials ScienceReportar como inadecuado




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Abstract: The interaction of water with Fe$ 3$O$ 4$001 is studied by densityfunctional theory DFT calculations including an on-site Coulomb term. Forisolated molecules dissociative adsorption is strongly promoted at surfacedefect sites, while at higher coverages a hydrogen-bonded network forms withalternating molecular and dissociated species. This mixed adsorption mode and asuppression of the $\sqrt{2}\times \sqrt{2}R45^{\circ}$-reconstruction areconfirmed by a quantitative low energy electron diffraction LEED analysis.Adsorbate induced electron transfer processes add a new dimension towardsunderstanding the catalytic activity of magnetite001.



Autor: Narasimham Mulakaluri, Rossitza Pentcheva, Maria Wieland, Wolfgang Moritz, Matthias Scheffler

Fuente: https://arxiv.org/







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