期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 19, 页码 10699-10709出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp06482f
关键词
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资金
- University College London
- Pacific Northwest National Laboratory (PNNL) through its BES Geosciences program - U.S. Department of Energy's Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division
- EPSRC [EP/L000202, EP/R029431, EP/P020194]
- EPSRC [EP/R029431/1] Funding Source: UKRI
Iron oxides such as hematite (alpha-Fe2O3) play an important role in diverse fields ranging from biogeochemistry to photocatalysis. Here we perform calculations of both the electron and electron hole polaron structures and associated reorganisation energies for a series of bulk iron oxides: hematite (alpha-Fe2O3), lepidocrocite (gamma-FeOOH), goethite (alpha-FeOOH) and white rust (Fe(OH)(2)). Through the use of gap-optimized hybrid functionals and large supercells under periodic boundary conditions, we remove some of the complications and uncertainties present in earlier cluster model calculations. It is found that while the electron hole polaron in these materials generally localises onto a single iron site, the electron polaron localises across two iron sites of the same spin layer as a consequence of the lower reorganisation energy for electrons compared to holes. An exception to these trends is the hole of goethite, which according to our calculations does not form a localised polaron.
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