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• W2075115907 abstract "The adsorption of carbon trioxide, carbonate and bicarbonate is investigated on the 111, 110 and 100 surfaces of silver from a quantum mechanical point of view. Several aspects of the metal/ion bonding such as the adsorbate binding energy, charge transfer to/from the metal and the relaxation of the adsorbates upon adsorption are investigated. On the hollow site of Ag(110) bicoordinated carbonate has a binding energy of 226.9 kcal/mol. The highest binding energies for carbonate are obtained on Ag(110) while on Ag(111) and Ag(100) comparable binding energies are observed. The bicarbonate ion has a binding energy of 74.0 kcal/mol bicoordinated on the hollow site of Ag(100). The binding energy of bicoordinated CO3 is 117 kcal/mol on Ag(100). There is a charge transfer towards the metal of 0.5 electrons in the case of carbonate and 0.25 electrons for bicarbonate. On the other hand, CO3 adsorption leads to a charge transfer of 1.5 electrons from the metal to the adsorbate. Adsorbed carbonate and carbon trioxide have the same formal charge of −1.5 electrons and the same geometry, which is very close to that of carbonate compounds. For all adsorbates, the geometry distortion upon adsorption follows the same trend: the carbon-coordinated oxygen bond length increases while the bond length between the carbon atom and the non-coordinated oxygen atom decreases. The changes in bond lengths induced by the adsorption process are between 4 to 8%." @default.
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• W2075115907 date "1998-11-01" @default.
• W2075115907 modified "2023-09-30" @default.
• W2075115907 title "Adsorption of carbonate species on silver. I. Nature of the surface bond" @default.
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• W2075115907 doi "https://doi.org/10.1016/s0013-4686(98)00227-8" @default.
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