【摘 要】
：
采用电荷自洽方法,以嵌入原子簇Zn4O4为模型,使用量子化学的密度泛函理论,研究了二氧化碳在六方ZnO非极化的(101O)面的可能吸附态.计算表明,CO2垂直底物表面吸附,氧原子只能
【机 构】
：
福州大学化学系,中国科学院福建物质结构研究所结构化学国家重点实验室
【基金项目】
：
福建省青年科技人才创新基金;福建省自然科学基金;国家自然科学基金;福建省教育厅科研项目;福州大学校科研和教改项目
论文部分内容阅读
采用电荷自洽方法,以嵌入原子簇Zn4O4为模型,使用量子化学的密度泛函理论,研究了二氧化碳在六方ZnO非极化的(101O)面的可能吸附态.计算表明,CO2垂直底物表面吸附,氧原子只能与Zn原子配位,并且吸附能为很弱的1.8 kJ/mol;吸附质分子平行于底物表面时,得到了5种平衡吸附构型,其中采用C-Zn配位和η2-O,O二齿配位时,吸附很弱,经BSSE校正后的吸附能在8.8～6.6 kJ/mol.采用η2-C,O方式分别与O和Zn配位时,吸附能为31.1kK/mol;C原子与表面O配位时计算得到了唯一的一个化学吸附态,吸附能为139.6 kJ/mol,与实验结果一致.
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