Proton Location in a Hybrid Molybdenum Bronze
Raúl Torres-Cadena1, W Lakna N Dayaratne1, Yongqiang Cheng2
1Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana46556, United States.
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Determining the position and behavior of hydrogen atoms in solids is a pervasive challenge. We identify the location of intercalated protons that charge-balance the mixed valence of promising hybrid organic-inorganic metal oxides called hybrid bronzes. Using a combined experimental and computational approach that includes analysis of microcrystalline powder via neutron scattering at 10 K and solid-state nuclear magnetic resonance at room temperature, we observe evidence for hydrogen localization at both bridging and terminal oxo sites within the metal oxide layer of (4,4'-bipy)0.5HxMoO3 (4,4'-bipy = 4,4'-bipyridine; 0.3 ≤ x ≤ 0.5). This structure-composition-property insight answers a key question that impacts both the fundamental and applied potential of hybrid bronzes and may generalize to other systems.
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