The reactivity of CO2 with K atoms adsorbed on MgO powders

Literature Information

Publication Date 2009-06-22
DOI 10.1039/B906192D
Impact Factor 3.676
Authors

Gloria Preda, Gianfranco Pacchioni, Mario Chiesa, Elio Giamello


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Abstract

In this combined quantum chemical and EPR study we have investigated the formation of CO2− radicals by contact of CO2 molecules with a K precovered MgO surface. K atoms have been deposited on polycrystalline MgO samples, and then exposed to CO2. The typical EPR signal of the isolated K atoms disappears when the reaction with CO2 takes place and a new paramagnetic species attributed to CO2− is observed. DFT cluster model calculations show that there is a spontaneous electron transfer from the adsorbed K atom to the CO2 molecule, with formation of K+CO2− surface complexes. These species have the same electronic characteristics and spin distribution of gas-phase M+CO2− (M = Li, Na, K) molecules, but are stabilized by the presence of the ionic surface. The most stable MgO sites where the adsorption of CO2 occurs and the computed EPR properties are discussed.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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