Hashim, Ameerul Hazeeq and Zayed, Ala' Omar Hasan and Zain, Sharifuddin Md and Lee, Vannajan Sanghiran and Said, Suhana Mohd (2018) Electronic, magnetic and structural properties of Co3O4 (100) surface: a DFT+U study. Applied Surface Science, 427. pp. 1090-1095. ISSN 0169-4332, DOI https://doi.org/10.1016/j.apsusc.2017.09.085.
Full text not available from this repository.Abstract
The three most stable (100), (110), and (111) surfaces exposed by Co 3 O 4 are effective catalysts for various oxidation reactions. Among these surfaces, (100) has not yet received ample attention. In this study, we investigated the structural, electronic and magnetic properties of Co 3 O 4 (100) surface using density functional theory calculations. By considering both stoichiometric and nonstoichiometric surface structures of the two possible terminations, A and B. Besides the greater stability of the newly proposed stoichiometric models compared to nonstoichiometric models reported in previous studies, the results show that the B termination is energetically preferred over the entire range of oxygen chemical potentials. Unlike the bulk, Co 3+ octahedral ions become magnetic at the surface, which leads to interesting surface magnetic properties. Density of states (DOS) indicate a small band gap of 1.15 eV for the B-stoichiometric model, due to the presence of surface states in the bulk band gap. More polar surface with a very narrow band gap is found in the A-nonstoichiometric model. These surface states may play an important role in the magnetism and metallicity observed experimentally in several Co 3 O 4 systems.
| Item Type: | Article |
|---|---|
| Funders: | University of Malaya research-grant FP047-2016 |
| Uncontrolled Keywords: | Co3O4 (100); DFT; Surface; Stoichiometric; Termination; Electronic properties |
| Subjects: | Q Science > QD Chemistry T Technology > TK Electrical engineering. Electronics Nuclear engineering |
| Divisions: | Faculty of Engineering Faculty of Science > Department of Chemistry |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 08 Aug 2019 08:01 |
| Last Modified: | 08 Aug 2019 08:01 |
| URI: | http://eprints.um.edu.my/id/eprint/21921 |
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