铀酰离子在羟基化<em>α</em>-石英(101)表面的吸附

引用本文: 辜家芳, 陈文凯. 铀酰离子在羟基化α-石英(101)表面的吸附[J]. 物理化学学报, 2014, 30(10): 1810-1820. doi: 10.3866/PKU.WHXB201408221 shu

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

铀酰离子在羟基化α-石英(101)表面的吸附

辜家芳 ^1, ,
陈文凯 ^2,

基金项目:
国家自然科学基金（10676007)

福建省教育厅科研基金（JB14222）资助项目

摘要:

采用周期性密度泛函理论研究羟基化α-石英（101）面的铀酰离子吸附行为. 通过对铀酰离子的水合作用考虑水溶剂对结构的短程溶剂化效应，并通过类导体屏蔽模型（COSMO）考虑水溶剂对结构的远程溶剂化效应. 吸附能计算结果和电子结构数据均表明水合铀酰离子吸附构型比氢氧化铀酰吸附构型稳定，并且在液相中两种类型的稳定吸附位均为dia-O_s1O_s2位. 两种形式在电子结构上有很大的差异，主要是由于铀与表面作用后成键强弱程度不同，使5f 轨道宽化和略微红移存在差异. 在铀酰离子吸附的基础上利用卤素离子改变铀酰离子配位环境可调整体系的带隙.

关键词:

English

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

GU Jia-Fang ^1, ,
CHEN Wen-Kai ^2,

1.
1. Department of Chemical Engineering, Zhicheng College, Fuzhou University, Fuzhou 350002, P. R. China;
2. Department of Chemistry, Fuzhou University, Fuzhou 350116, P. R. China
Received Date: 13 May 2014
Available Online: 30 September 2014
Fund Project:
国家自然科学基金（10676007)

福建省教育厅科研基金（JB14222）资助项目

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:

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沈阳化工大学材料科学与工程学院沈阳 110142

铀酰离子在羟基化α-石英(101)表面的吸附

English

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

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铀酰离子在羟基化α-石英(101)表面的吸附

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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