Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 21, Pages 6321-6325Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b02749
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- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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A new model of bonding between radical adsorbates and lattice oxygens is proposed that considers both the adsorbate-oxygen bonding and the weakening of the metal-oxygen bonds. Density functional calculations of SrMO3 perovskites for M being 3d, 4d, and Sd transition metals are used to correlate the bulk electronic structure with the surface-oxygen reactivity. Occupation of the metal-oxygen antibonding states, examined via the crystal orbital Hamilton population (COHP), is found to be a useful bulk descriptor that correlates with the vacancy formation energy of the lattice oxygen and its hydrogen adsorption energy. Analysis of density-of-states and COHP indicates that H adsorption energy is a combined result of formation of the O-H bond and the weakening of the surface metal-oxygen bond due to occupation of the metal-oxygen antibonding states by the electron from H. This insight will be useful in understanding the trends in surface reactivity of perovskites and transition-metal oxides in general.
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