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(1010)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CZn配位和η2O, 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η2C, O方式分别与O和Zn配位时, 吸附能为31.1 kJ/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。
Using charge self-consistent method, the possible adsorption states of carbon dioxide on the (1010) plane of ZnO with hexagonal ZnO were investigated by using embedded quantum-atom Zn4O4 as a model and using quantum chemical density functional theory. Calculations show that the adsorption of CO2 on the vertical substrate surface, the oxygen atom can only coordinate with the Zn atom, and the adsorption energy is very weak at 1.8 kJ / mol. When the adsorbate molecules are parallel to the substrate surface, five equilibrium adsorption configurations The adsorption of CZn with η2O and O bidentate is very weak, and the adsorption energy corrected by BSSE is 8.8 ~ 6.6 kJ / mol. The results showed that the adsorption energy was 31.1 kJ / mol for the coordination of O and Zn with η2C and O, respectively. The only chemical adsorption state of C atom with surface O was calculated. The adsorption energy was 139.6 kJ / mol. The result is the same.