Surface polarons on TiO2(110) are stabilized by water dissociation near oxygen vacancies through proton-coupled electron polaron transfer, enabling N2 activation and photocatalytic reduction.
P.; Burke, K.; Ernzerhof, M
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ReaxFF MD simulations show CsPbI3 surfaces degrade by progressive PbIx octahedra reconfiguration from corner- to edge- to face-sharing, with stability trends matching experiments and some grain boundaries providing stabilization via added steric hindrance.
citing papers explorer
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Synergistic Interplay between Surface Polarons and Adsorbates for Photocatalytic Nitrogen Reduction on TiO$_2$(110)
Surface polarons on TiO2(110) are stabilized by water dissociation near oxygen vacancies through proton-coupled electron polaron transfer, enabling N2 activation and photocatalytic reduction.
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What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$
ReaxFF MD simulations show CsPbI3 surfaces degrade by progressive PbIx octahedra reconfiguration from corner- to edge- to face-sharing, with stability trends matching experiments and some grain boundaries providing stabilization via added steric hindrance.