Water adsorption and O-defect formation on Fe2O3(0001) surfaces

文献情報

出版日 2016-08-31

DOI 10.1039/C6CP05313K

インパクトファクター 3.676

著者

Roman Ovcharenko, Elena Voloshina, Joachim Sauer

原文を見る

要旨

The stability and reactivity of the hematite, Fe2O3(0001) surface are studied by density functional theory including an on-site Coulomb term (DFT+U). Even under oxygen rich conditions, the metal-terminated surface is shown to be stable. On this surface termination, the isolated water molecule forms a heterolytically dissociated structure with the OH− group attached to a surface Fe3+ ion and the proton to a surface O2− ion. Dissociative adsorption is strongly enhanced at oxygen vacancy sites. Here, the OH− group fills the oxygen vacancy site. Dehydrogenation accompanied by defect healing is favoured compared to water desorption (178 kJ mol−1 compared to 236 kJ mol−1). The water adsorption energies (at 0 K) for the clean and defective surfaces are 100 kJ mol−1 and 288 kJ mol−1, respectively.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.