水分子在立方 ZrO2(110) 面吸附与解离的密度泛函理论研究

催化学报 , 2009, 30(4): 328-334.

水分子在立方 ZrO2(110) 面吸附与解离的密度泛函理论研究

杨亚丽 ^1, , 陆春海 ^2, , 黄娟 ^3, , 李奕 ^4, , 陈文凯 ^5,

1.福州大学化学系,福建,福州,350108

2.中国工程物理研究院,四川,绵阳,621900

3.新干县第二中学,江西,新干,331300

4.福州大学化学系,福建,福州,350108

5.福州大学化学系,福建,福州,350108

基金项目: 福建省教育厅科技项目(JA08019) 福建省岛等学校新世纪优秀人才计划(HX2006-103) 福建省自然科学基金(U0650012)

关键词：水 , 二氧化锆 , 密度泛函理论:吸附:解离

Density Functional Theory Study of H2O Adsorption and Decomposition on Cubic ZrO2(110)Surface

采用密度泛函理论巾的广义梯度近似(GGA)的PW91方法结合周期性平板模型,研究了H2O,OH和O在立方ZrO2(110)面上不同吸附位的吸附.结果表明,在bridge位H2O以垂直底物甲面氢原子向上模式吸附在立方ZrO2(110)而时发牛解离形成表面羟基,吸附能为150.5 kJ/mo1.而在top位H2O以垂直底物平面氢原子向下模式吸附为物理吸附,吸附能为14.8 kJ/mo1.OH和O在立方ZrO2(110)面的最佳吸附位是top位,其吸附能分别为241.5和209.1 kJ/mo1.同时分析了Mulliken布居、态密度和伸缩振动频率.

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材料期刊网

水分子在立方 ZrO2(110) 面吸附与解离的密度泛函理论研究

Density Functional Theory Study of H2O Adsorption and Decomposition on Cubic ZrO2(110)Surface

参考文献