Charging and stabilization of Pd atoms and clusters on an electron-rich MgO surface |
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Authors: | Sabrina Sicolo Gianfranco Pacchioni |
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Institution: | aDipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via R. Cozzi, 53, 20125 Milano, Italy |
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Abstract: | We report density functional theory calculations on the interaction of Pd atoms and small Pd clusters with an electron-rich MgO surface. This surface can be generated by forming a specific kind of defects, named (H+)(e−) centers, using well known chemical recipes. By deposition of gas-phase Pd atoms on the properly functionalized MgO surface, one can generate collections of small Pd cluster anions with peculiar chemical properties. The (H+)(e−) centers act as nucleation sites for diffusing Pd atoms and favor the formation of small, thermally stable clusters. The presence of an extra charge on the metal cluster results in a large vibrational red-shift of adsorbed CO molecules. The present results intend to stimulate experimental work to produce stable metal cluster anions on the surface of an ionic oxide. |
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Keywords: | Ab initio quantum chemical methods and calculations Nucleation Palladium Magnesium oxides Carbon monoxide |
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