Electronic, magnetic and structural properties of Co3O4 (100) surface: a DFT+U study

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.

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Official URL: https://doi.org/10.1016/j.apsusc.2017.09.085


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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