铀酰离子在羟基化α-石英(101)表面的吸附

doi:10.3866/PKU.WHXB201408221

Abstract

Abstract:

Uranyl ion adsorption on the hydroxylated α- quartz (101) surface was investigated by firstprinciples density functional theory calculations. We explicitly considered the first hydration shell of the uranyl ion for short-range solvent effects and used the conductor-like screening model (COSMO) for longrange solvent effects. Both the adsorption energies and electronic structures of the adsorption system indicated that the bidentate hydrated uranyl species were more stable than bidentate hydroxylated species, and bidentate adsorption of the uranyl ion on the bridge site of dia-O_s1O_s2 was the most stable adsorption model in the aqueous state. The large differences in the electronic structures of the two forms were mainly because of the different degree of bonding between uranium and the surface after adsorption, which makes the 5f orbital narrow and causes a red shift. Use of halogen ions in the uranyl coordination environment can adjust the band gap of the uranyl adsorption system.

Key words: α-Quartz (101) surface, Uranyl, Density functional theory, Solvent effect

GU Jia-Fang, CHEN Wen-Kai. Adsorption of the Uranyl Ion on the Hydroxylated α-Quartz (101) Surface[J]. Acta Phys. -Chim. Sin. 2014, 30(10), 1810-1820. doi: 10.3866/PKU.WHXB201408221

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Adsorption of the Uranyl Ion on the Hydroxylated α-Quartz (101) Surface

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