Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 120, Issue 34, Pages 19087-19096Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b02998
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Funding
- National Energy Research Scientific Computing Center (NERSC)
- William R. Wiley Environmental Molecular Sciences Laboratory (EMSL)
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The surface stability of all possible terminations for three low-index (100, 110, 111) structures of spinel MgAl2O4 was studied using a first-principles-based thermodynamic approach. The surface Gibbs free energy results indicate that the 100_AlO2 termination is the most stable surface structure under ultrahigh vacuum at T = 1100 K regardless of an Al-poor or Al-rich condition. With increasing oxygen pressure, the 111_O-2(Al) termination becomes the most stable surface in the Al-rich condition. The oxygen vacancy formation is thermodynamically favorable over the 100_AlO2, 111_O-2(Al), and (111) structures with Mg/O connected terminations. On the basis of the surface Gibbs free energies for both perfect and defective surface terminations, 100_AlO2. and 111_O-2(Al) are the most dominant surfaces in Al-rich conditions tinder atmospheric conditions. This is, also consistent with our previously reported experimental observation.
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